(2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid

C12H14N2O5 — CID 172793921

IUPAC(2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c15-12(16)11-2-1-7-13(11)19-8-9-3-5-10(6-4-9)14(17)18/h3-6,11H,1-2,7-8H2,(H,15,16)/t11-/m0/s1
InChIKeyPYCKVIXZIACHAI-NSHDSACASA-N
MW266.25 g/mol
LogP1.58
Rot. Bonds5

About (2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid

(2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 172793921) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid
PubChem CID172793921
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c15-12(16)11-2-1-7-13(11)19-8-9-3-5-10(6-4-9)14(17)18/h3-6,11H,1-2,7-8H2,(H,15,16)/t11-/m0/s1
InChIKeyPYCKVIXZIACHAI-NSHDSACASA-N
XLogP1.58
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
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'}

Analyze (2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-ethynylphenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 142763519
(2R)-1-[(4-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923280
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 22875200
(2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 10342175
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
1-[3-[(4-nitrobenzoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119356395
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356458
(2S)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910568

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid (CID 172793921) is (2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is PYCKVIXZIACHAI-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N2O5/c15-12(16)11-2-1-7-13(11)19-8-9-3-5-10(6-4-9)14(17)18/h3-6,11H,1-2,7-8H2,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid?
(2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172793921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).