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

C12H14N2O4 — CID 2761877

IUPAC(2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccc([N+](=O)[O-])cc2)CCCN1
InChIInChI=1S/C12H14N2O4/c15-11(16)12(6-1-7-13-12)8-9-2-4-10(5-3-9)14(17)18/h2-5,13H,1,6-8H2,(H,15,16)/t12-/m0/s1
InChIKeyLNRKMGJPHYUDQH-LBPRGKRZSA-N
MW250.25 g/mol
LogP1.34
Rot. Bonds4

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

(2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 2761877) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID2761877
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccc([N+](=O)[O-])cc2)CCCN1
InChIInChI=1S/C12H14N2O4/c15-11(16)12(6-1-7-13-12)8-9-2-4-10(5-3-9)14(17)18/h2-5,13H,1,6-8H2,(H,15,16)/t12-/m0/s1
InChIKeyLNRKMGJPHYUDQH-LBPRGKRZSA-N
XLogP1.34
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 2761877) is (2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@]1(Cc2ccc([N+](=O)[O-])cc2)CCCN1.
What is the InChIKey of (2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LNRKMGJPHYUDQH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-11(16)12(6-1-7-13-12)8-9-2-4-10(5-3-9)14(17)18/h2-5,13H,1,6-8H2,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2761877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).