(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C13H13NO5 — CID 172842635

IUPAC(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C13H13NO5/c15-11-10(12(16)17)6-7-14(11)13(18)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)/t10-/m0/s1
InChIKeyWZQOUISQAIHIPN-JTQLQIEISA-N
MW263.25 g/mol
LogP1.26
Rot. Bonds3

About (3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 172842635) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID172842635
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C13H13NO5/c15-11-10(12(16)17)6-7-14(11)13(18)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)/t10-/m0/s1
InChIKeyWZQOUISQAIHIPN-JTQLQIEISA-N
XLogP1.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 70453490
1-O-benzyl 3-O-methyl 2-oxopiperidine-1,3-dicarboxylate
CID 54081936
4-oxo-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 53249825
benzyl (4R)-4-methyl-2-oxopiperidine-1-carboxylate
CID 22872591
benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate
CID 172812807
benzyl 3-cyclohexyl-2-oxopiperazine-1-carboxylate
CID 91277522
benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate
CID 71431336
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 2-oxo-1,3-thiazolidine-3-carboxylate
CID 86013885
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of (3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 172842635) is (3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of (3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is WZQOUISQAIHIPN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13NO5/c15-11-10(12(16)17)6-7-14(11)13(18)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 172842635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).