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

C16H28N3O8P — CID 139351192

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

methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate (PubChem CID 139351192) has the molecular formula C16H28N3O8P and a molecular weight of 421.39 g/mol. Its IUPAC name is methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate
• PubChem CID: 139351192
• Molecular Formula: C16H28N3O8P
• Molecular Weight: 421.39 g/mol
• Exact Mass: 421.16
• IUPAC Name: methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate
• SMILES: COC(=O)CCNC(=O)[C@@H]1OP(=O)(N[C@H]2CN[C@@H](C(=O)OC)C2)OCC1(C)C
• InChI: InChI=1S/C16H28N3O8P/c1-16(2)9-26-28(23,19-10-7-11(18-8-10)15(22)25-4)27-13(16)14(21)17-6-5-12(20)24-3/h10-11,13,18H,5-9H2,1-4H3,(H,17,21)(H,19,23)/t10-,11-,13+,28?/m1/s1
• InChIKey: YDIUUGHNCNPDNC-SQOUFEFWSA-N
• XLogP: -0.29
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.39
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate (CID 139351192) is methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(N[C@H]2CN[C@@H](C(=O)OC)C2)OCC1(C)C.

What is the InChIKey of methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate?

The InChIKey is YDIUUGHNCNPDNC-SQOUFEFWSA-N. The full InChI is InChI=1S/C16H28N3O8P/c1-16(2)9-26-28(23,19-10-7-11(18-8-10)15(22)25-4)27-13(16)14(21)17-6-5-12(20)24-3/h10-11,13,18H,5-9H2,1-4H3,(H,17,21)(H,19,23)/t10-,11-,13+,28?/m1/s1.

What are the key properties of methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate?

methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate has a molecular weight of 421.39 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139351192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).