(3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen

C76H104B3N9O19 — CID 161101762

About (3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen

(3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen (PubChem CID 161101762) has the molecular formula C76H104B3N9O19 and a molecular weight of 1480.15 g/mol. Its IUPAC name is (3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen.

Molecular Properties

• Compound Name: (3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen
• PubChem CID: 161101762
• Molecular Formula: C76H104B3N9O19
• Molecular Weight: 1480.15 g/mol
• Exact Mass: 1479.77
• IUPAC Name: (3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen
• SMILES: C.COc1c(C[C@H](CC(=O)Cn2cc(N)cn2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.COc1c(C[C@H](CC(=O)Cn2cc([N+](=O)[O-])cn2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.Nc1cnn(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1.[H][H]
• InChI: InChI=1S/C30H40BN3O8.C30H42BN3O6.C15H16BN3O5.CH4.H2/c1-28(2,3)40-27(36)23-10-8-9-18(26(23)39-7)11-20(14-22(35)17-33-16-21(15-32-33)34(37)38)31-41-25-13-19-12-24(29(19,4)5)30(25,6)42-31;1-28(2,3)38-27(36)23-10-8-9-18(26(23)37-7)11-20(14-22(35)17-34-16-21(32)15-33-34)31-39-25-13-19-12-24(29(19,4)5)30(25,6)40-31;17-11-6-18-19(7-11)8-12(20)5-10-4-9-2-1-3-13(15(21)22)14(9)24-16(10)23;;/h8-10,15-16,19-20,24-25H,11-14,17H2,1-7H3;8-10,15-16,19-20,24-25H,11-14,17,32H2,1-7H3;1-3,6-7,10,23H,4-5,8,17H2,(H,21,22);1H4;1H/t2*19-,20+,24-,25+,30-;10-;;/m001../s1
• InChIKey: UINIIOZAODHFTJ-XYJGBTSKSA-N
• XLogP: 11.28
• TPSA: 374.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.15
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen?

The IUPAC name of (3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen (CID 161101762) is (3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen.

What is the SMILES notation for (3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen?

The canonical SMILES for (3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen is C.COc1c(C[C@H](CC(=O)Cn2cc(N)cn2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.COc1c(C[C@H](CC(=O)Cn2cc([N+](=O)[O-])cn2)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.Nc1cnn(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)c1.[H][H].

What is the InChIKey of (3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen?

The InChIKey is UINIIOZAODHFTJ-XYJGBTSKSA-N. The full InChI is InChI=1S/C30H40BN3O8.C30H42BN3O6.C15H16BN3O5.CH4.H2/c1-28(2,3)40-27(36)23-10-8-9-18(26(23)39-7)11-20(14-22(35)17-33-16-21(15-32-33)34(37)38)31-41-25-13-19-12-24(29(19,4)5)30(25,6)42-31;1-28(2,3)38-27(36)23-10-8-9-18(26(23)37-7)11-20(14-22(35)17-34-16-21(32)15-33-34)31-39-25-13-19-12-24(29(19,4)5)30(25,6)40-31;17-11-6-18-19(7-11)8-12(20)5-10-4-9-2-1-3-13(15(21)22)14(9)24-16(10)23;;/h8-10,15-16,19-20,24-25H,11-14,17H2,1-7H3;8-10,15-16,19-20,24-25H,11-14,17,32H2,1-7H3;1-3,6-7,10,23H,4-5,8,17H2,(H,21,22);1H4;1H/t2*19-,20+,24-,25+,30-;10-;;/m001../s1.

What are the key properties of (3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen?

(3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen has a molecular weight of 1480.15 g/mol, XLogP of 11.28, 24 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-(4-aminopyrazol-1-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;tert-butyl 3-[(2R)-5-(4-aminopyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-2-methoxybenzoate;tert-butyl 2-methoxy-3-[(2R)-5-(4-nitropyrazol-1-yl)-4-oxo-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate;methane;molecular hydrogen is sourced from PubChem (CID 161101762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).