1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate

C21H36N3O10P — CID 139351223

IUPAC1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(N[C@@H]2C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)OCC1(C)C
InChIInChI=1S/C21H36N3O10P/c1-20(2,3)33-19(28)24-11-13(10-14(24)18(27)31-7)23-35(29)32-12-21(4,5)16(34-35)17(26)22-9-8-15(25)30-6/h13-14,16H,8-12H2,1-7H3,(H,22,26)(H,23,29)/t13-,14-,16+,35?/m1/s1
InChIKeyFJJLJJJAWSZYJA-PHJCPKHKSA-N
MW521.50 g/mol
LogP1.36
Rot. Bonds7

About 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 139351223) has the molecular formula C21H36N3O10P and a molecular weight of 521.50 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate
PubChem CID139351223
Molecular FormulaC21H36N3O10P
Molecular Weight521.50 g/mol
Exact Mass521.21
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(N[C@@H]2C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)OCC1(C)C
InChIInChI=1S/C21H36N3O10P/c1-20(2,3)33-19(28)24-11-13(10-14(24)18(27)31-7)23-35(29)32-12-21(4,5)16(34-35)17(26)22-9-8-15(25)30-6/h13-14,16H,8-12H2,1-7H3,(H,22,26)(H,23,29)/t13-,14-,16+,35?/m1/s1
InChIKeyFJJLJJJAWSZYJA-PHJCPKHKSA-N
XLogP1.36
TPSA158.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate (CID 139351223) is 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(N[C@@H]2C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C2)OCC1(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is FJJLJJJAWSZYJA-PHJCPKHKSA-N. The full InChI is InChI=1S/C21H36N3O10P/c1-20(2,3)33-19(28)24-11-13(10-14(24)18(27)31-7)23-35(29)32-12-21(4,5)16(34-35)17(26)22-9-8-15(25)30-6/h13-14,16H,8-12H2,1-7H3,(H,22,26)(H,23,29)/t13-,14-,16+,35?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 521.50 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 139351223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).