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

C17H29N2O8P — CID 157073161

IUPACmethyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(C[C@H]2CN[C@@H](C(=O)OC)C2)OCC1(C)C
InChIInChI=1S/C17H29N2O8P/c1-17(2)10-26-28(23,9-11-7-12(19-8-11)16(22)25-4)27-14(17)15(21)18-6-5-13(20)24-3/h11-12,14,19H,5-10H2,1-4H3,(H,18,21)/t11-,12-,14+,28?/m1/s1
InChIKeyQCKLBQPYRDZKMK-WRECEPQLSA-N
MW420.40 g/mol
LogP0.45
Rot. Bonds7

About methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]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]methyl]pyrrolidine-2-carboxylate (PubChem CID 157073161) has the molecular formula C17H29N2O8P and a molecular weight of 420.40 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]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID157073161
Molecular FormulaC17H29N2O8P
Molecular Weight420.40 g/mol
Exact Mass420.17
IUPAC Namemethyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(C[C@H]2CN[C@@H](C(=O)OC)C2)OCC1(C)C
InChIInChI=1S/C17H29N2O8P/c1-17(2)10-26-28(23,9-11-7-12(19-8-11)16(22)25-4)27-14(17)15(21)18-6-5-13(20)24-3/h11-12,14,19H,5-10H2,1-4H3,(H,18,21)/t11-,12-,14+,28?/m1/s1
InChIKeyQCKLBQPYRDZKMK-WRECEPQLSA-N
XLogP0.45
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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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]methyl]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]methyl]pyrrolidine-2-carboxylate (CID 157073161) is methyl (2R,4R)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]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]methyl]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]methyl]pyrrolidine-2-carboxylate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(C[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]methyl]pyrrolidine-2-carboxylate?
The InChIKey is QCKLBQPYRDZKMK-WRECEPQLSA-N. The full InChI is InChI=1S/C17H29N2O8P/c1-17(2)10-26-28(23,9-11-7-12(19-8-11)16(22)25-4)27-14(17)15(21)18-6-5-13(20)24-3/h11-12,14,19H,5-10H2,1-4H3,(H,18,21)/t11-,12-,14+,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]methyl]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]methyl]pyrrolidine-2-carboxylate has a molecular weight of 420.40 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 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]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 157073161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).