(2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid

C12H14N2O4 — CID 87217555

IUPAC(2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid
SMILESO=C(NO[C@@H]1CN[C@@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C12H14N2O4/c15-11(8-4-2-1-3-5-8)14-18-9-6-10(12(16)17)13-7-9/h1-5,9-10,13H,6-7H2,(H,14,15)(H,16,17)/t9-,10+/m0/s1
InChIKeyUBVUVRDKBALAER-VHSXEESVSA-N
MW250.25 g/mol
LogP0.16
Rot. Bonds4

About (2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid

(2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid (PubChem CID 87217555) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid
PubChem CID87217555
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid
SMILESO=C(NO[C@@H]1CN[C@@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C12H14N2O4/c15-11(8-4-2-1-3-5-8)14-18-9-6-10(12(16)17)13-7-9/h1-5,9-10,13H,6-7H2,(H,14,15)(H,16,17)/t9-,10+/m0/s1
InChIKeyUBVUVRDKBALAER-VHSXEESVSA-N
XLogP0.16
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-phenylbenzoyl)oxypyrrolidine-2-carboxylic acid
CID 163270771
(2S,4S)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54194980
(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid
CID 70059420
(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid
CID 58003784
5-benzamidopiperidine-2-carboxylic acid
CID 66965508
(2S,4R)-4-(4-tert-butylbenzoyl)oxypyrrolidine-2-carboxylic acid
CID 132567550
(2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 168737449
4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 71317354
(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
CID 137347871
4-phenoxypyrrolidine-2-carboxamide
CID 175784716
(2S,4R)-4-(4-tert-butylphenoxy)pyrrolidine-2-carboxylic acid
CID 24754776
(2R,4S)-4-phenylpyrrolidine-2-carboxylic acid
CID 56845333

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid (CID 87217555) is (2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid is O=C(NO[C@@H]1CN[C@@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid?
The InChIKey is UBVUVRDKBALAER-VHSXEESVSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-11(8-4-2-1-3-5-8)14-18-9-6-10(12(16)17)13-7-9/h1-5,9-10,13H,6-7H2,(H,14,15)(H,16,17)/t9-,10+/m0/s1.
What are the key properties of (2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid?
(2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-benzamidooxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87217555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).