(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C12H15ClN2O4 — CID 163320874

IUPAC(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CCCN1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4.ClH/c15-12(16)11-6-3-7-13(11)8-9-4-1-2-5-10(9)14(17)18;/h1-2,4-5,11H,3,6-8H2,(H,15,16);1H/t11-;/m1./s1
InChIKeyJWAZYDNNYWBFJB-RFVHGSKJSA-N
MW286.71 g/mol
LogP2.07
Rot. Bonds4

About (2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 163320874) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is (2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID163320874
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CCCN1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4.ClH/c15-12(16)11-6-3-7-13(11)8-9-4-1-2-5-10(9)14(17)18;/h1-2,4-5,11H,3,6-8H2,(H,15,16);1H/t11-;/m1./s1
InChIKeyJWAZYDNNYWBFJB-RFVHGSKJSA-N
XLogP2.07
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.07
H-Bond Donors ≤ 51
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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Related Compounds

(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
(2R)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 170899024
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563737
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813
[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637573
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 163320874) is (2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1CCCN1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is JWAZYDNNYWBFJB-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H14N2O4.ClH/c15-12(16)11-6-3-7-13(11)8-9-4-1-2-5-10(9)14(17)18;/h1-2,4-5,11H,3,6-8H2,(H,15,16);1H/t11-;/m1./s1.
What are the key properties of (2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 286.71 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 163320874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).