[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate

C21H37N2O9P — CID 129226817

IUPAC[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CC(C(C)(C)C)CN2C)OCC1(C)C
InChIInChI=1S/C21H37N2O9P/c1-20(2,3)14-10-15(23(6)11-14)19(26)29-13-31-33(27)30-12-21(4,5)17(32-33)18(25)22-9-8-16(24)28-7/h14-15,17H,8-13H2,1-7H3,(H,22,25)/t14?,15?,17-,33?/m0/s1
InChIKeyOSFLMSKLKRCBBH-UZYHSLHNSA-N
MW492.51 g/mol
LogP2.10
Rot. Bonds8

About [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate

[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate (PubChem CID 129226817) has the molecular formula C21H37N2O9P and a molecular weight of 492.51 g/mol. Its IUPAC name is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate
PubChem CID129226817
Molecular FormulaC21H37N2O9P
Molecular Weight492.51 g/mol
Exact Mass492.22
IUPAC Name[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CC(C(C)(C)C)CN2C)OCC1(C)C
InChIInChI=1S/C21H37N2O9P/c1-20(2,3)14-10-15(23(6)11-14)19(26)29-13-31-33(27)30-12-21(4,5)17(32-33)18(25)22-9-8-16(24)28-7/h14-15,17H,8-13H2,1-7H3,(H,22,25)/t14?,15?,17-,33?/m0/s1
InChIKeyOSFLMSKLKRCBBH-UZYHSLHNSA-N
XLogP2.10
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

CID 129218382
CID 129218382
CID 129226812
CID 129226812
CID 137360374
CID 137360374
CID 145752543
CID 145752543
CID 145752552
CID 145752552
CID 145752566
CID 145752566
CID 145752581
CID 145752581
CID 145752590
CID 145752590
CID 157073161
CID 157073161
CID 157073165
CID 157073165

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate (CID 129226817) is [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)C2CC(C(C)(C)C)CN2C)OCC1(C)C.
What is the InChIKey of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate?
The InChIKey is OSFLMSKLKRCBBH-UZYHSLHNSA-N. The full InChI is InChI=1S/C21H37N2O9P/c1-20(2,3)14-10-15(23(6)11-14)19(26)29-13-31-33(27)30-12-21(4,5)17(32-33)18(25)22-9-8-16(24)28-7/h14-15,17H,8-13H2,1-7H3,(H,22,25)/t14?,15?,17-,33?/m0/s1.
What are the key properties of [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate?
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate has a molecular weight of 492.51 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-tert-butyl-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 129226817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).