CID 159621987

C41H71B2N2O12 — CID 159621987

IUPAC—
SMILESC.C=CCC1=CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC.CC1(C)O[B]OC1(C)C.COC(=O)[C@@H]1C(CCCB2OC(C)(C)C(C)(C)O2)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H34BNO6.C14H21NO4.C6H12BO2.CH4/c1-18(2,3)26-17(24)22-13-11-14(15(22)16(23)25-8)10-9-12-21-27-19(4,5)20(6,7)28-21;1-6-7-10-8-9-15(11(10)12(16)18-5)13(17)19-14(2,3)4;1-5(2)6(3,4)9-7-8-5;/h11,15H,9-10,12-13H2,1-8H3;6,8,11H,1,7,9H2,2-5H3;1-4H3;1H4/t15-;11-;;/m00../s1
InChIKeyRAOJRUGGBGDQSM-GIQFXBDLSA-N
MW805.64 g/mol
LogP7.62
Rot. Bonds8

About CID 159621987

CID 159621987 (PubChem CID 159621987) has the molecular formula C41H71B2N2O12 and a molecular weight of 805.64 g/mol.

Molecular Properties

Compound NameCID 159621987
PubChem CID159621987
Molecular FormulaC41H71B2N2O12
Molecular Weight805.64 g/mol
Exact Mass805.52
IUPAC Name—
SMILESC.C=CCC1=CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC.CC1(C)O[B]OC1(C)C.COC(=O)[C@@H]1C(CCCB2OC(C)(C)C(C)(C)O2)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H34BNO6.C14H21NO4.C6H12BO2.CH4/c1-18(2,3)26-17(24)22-13-11-14(15(22)16(23)25-8)10-9-12-21-27-19(4,5)20(6,7)28-21;1-6-7-10-8-9-15(11(10)12(16)18-5)13(17)19-14(2,3)4;1-5(2)6(3,4)9-7-8-5;/h11,15H,9-10,12-13H2,1-8H3;6,8,11H,1,7,9H2,2-5H3;1-4H3;1H4/t15-;11-;;/m00../s1
InChIKeyRAOJRUGGBGDQSM-GIQFXBDLSA-N
XLogP7.62
TPSA148.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.64
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze CID 159621987 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793219
1-O-tert-butyl 2-O-methyl 3-methylidenepyrrolidine-1,2-dicarboxylate
CID 66788552
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793174
1-O-tert-butyl 2-O-methyl (2S,3E,4S)-3-ethylidene-4-hydroxy-4-methylpyrrolidine-1,2-dicarboxylate
CID 102236357
ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 155672791
1-O-tert-butyl 2-O-methyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyrrole-1,2-dicarboxylate
CID 155793118
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 66833176
1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793127
tert-butyl 3-[3-tert-butyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;isocyanic acid
CID 159101825
1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate
CID 155973176
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate
CID 159133615
1-O-tert-butyl 2-O-methyl (2S)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 102236362

Frequently Asked Questions

What is the IUPAC name of CID 159621987?
The IUPAC name of CID 159621987 (CID 159621987) is not available.
What is the SMILES notation for CID 159621987?
The canonical SMILES for CID 159621987 is C.C=CCC1=CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC.CC1(C)O[B]OC1(C)C.COC(=O)[C@@H]1C(CCCB2OC(C)(C)C(C)(C)O2)=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of CID 159621987?
The InChIKey is RAOJRUGGBGDQSM-GIQFXBDLSA-N. The full InChI is InChI=1S/C20H34BNO6.C14H21NO4.C6H12BO2.CH4/c1-18(2,3)26-17(24)22-13-11-14(15(22)16(23)25-8)10-9-12-21-27-19(4,5)20(6,7)28-21;1-6-7-10-8-9-15(11(10)12(16)18-5)13(17)19-14(2,3)4;1-5(2)6(3,4)9-7-8-5;/h11,15H,9-10,12-13H2,1-8H3;6,8,11H,1,7,9H2,2-5H3;1-4H3;1H4/t15-;11-;;/m00../s1.
What are the key properties of CID 159621987?
CID 159621987 has a molecular weight of 805.64 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159621987 is sourced from PubChem (CID 159621987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).