(2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C12H13N3O6 — CID 64714247

IUPAC(2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O6/c16-9-5-10(11(17)18)14(6-9)12(19)13-7-1-3-8(4-2-7)15(20)21/h1-4,9-10,16H,5-6H2,(H,13,19)(H,17,18)/t9-,10-/m0/s1
InChIKeySZRAQTKFTYLPDZ-UWVGGRQHSA-N
MW295.25 g/mol
LogP0.65
Rot. Bonds3

About (2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 64714247) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID64714247
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name(2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O6/c16-9-5-10(11(17)18)14(6-9)12(19)13-7-1-3-8(4-2-7)15(20)21/h1-4,9-10,16H,5-6H2,(H,13,19)(H,17,18)/t9-,10-/m0/s1
InChIKeySZRAQTKFTYLPDZ-UWVGGRQHSA-N
XLogP0.65
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-hydroxy-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61143269
1-[(4-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43185753
(2S,4S)-1-[(4-ethylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712537
(2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000510
(2R,4R)-1-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000351
(2R,4R)-4-hydroxy-1-(pyrimidin-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107589213
(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841965
(2S,4S)-4-hydroxy-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64714832
(2S,4R)-1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045568
4-hydroxy-1-[(3-iodophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186085
1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 16775382
(2R,4R)-1-(2-fluoro-4-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000643

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 64714247) is (2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SZRAQTKFTYLPDZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H13N3O6/c16-9-5-10(11(17)18)14(6-9)12(19)13-7-1-3-8(4-2-7)15(20)21/h1-4,9-10,16H,5-6H2,(H,13,19)(H,17,18)/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 295.25 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[(4-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).