4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid

C18H21F2N3O5 — CID 118570562

IUPAC4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CC[C@@](O)(C(=O)NCc3cc(F)cc(F)c3)C2=O)CC1
InChIInChI=1S/C18H21F2N3O5/c19-12-7-11(8-13(20)9-12)10-21-15(24)18(28)3-6-23(16(18)25)14-1-4-22(5-2-14)17(26)27/h7-9,14,28H,1-6,10H2,(H,21,24)(H,26,27)/t18-/m1/s1
InChIKeyUTGBIPLUDKCKLV-GOSISDBHSA-N
MW397.38 g/mol
LogP0.69
Rot. Bonds4

About 4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid

4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 118570562) has the molecular formula C18H21F2N3O5 and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
PubChem CID118570562
Molecular FormulaC18H21F2N3O5
Molecular Weight397.38 g/mol
Exact Mass397.14
IUPAC Name4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(N2CC[C@@](O)(C(=O)NCc3cc(F)cc(F)c3)C2=O)CC1
InChIInChI=1S/C18H21F2N3O5/c19-12-7-11(8-13(20)9-12)10-21-15(24)18(28)3-6-23(16(18)25)14-1-4-22(5-2-14)17(26)27/h7-9,14,28H,1-6,10H2,(H,21,24)(H,26,27)/t18-/m1/s1
InChIKeyUTGBIPLUDKCKLV-GOSISDBHSA-N
XLogP0.69
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid (CID 118570562) is 4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(N2CC[C@@](O)(C(=O)NCc3cc(F)cc(F)c3)C2=O)CC1.
What is the InChIKey of 4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is UTGBIPLUDKCKLV-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21F2N3O5/c19-12-7-11(8-13(20)9-12)10-21-15(24)18(28)3-6-23(16(18)25)14-1-4-22(5-2-14)17(26)27/h7-9,14,28H,1-6,10H2,(H,21,24)(H,26,27)/t18-/m1/s1.
What are the key properties of 4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 397.38 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118570562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).