(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H13ClN2O4 — CID 94333083

IUPAC(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H13ClN2O4/c13-10-6-9(15(18)19)4-3-8(10)7-14-5-1-2-11(14)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)/t11-/m1/s1
InChIKeyHSOYPZMLBBCNFB-LLVKDONJSA-N
MW284.70 g/mol
LogP2.30
Rot. Bonds4

About (2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 94333083) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is (2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID94333083
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H13ClN2O4/c13-10-6-9(15(18)19)4-3-8(10)7-14-5-1-2-11(14)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)/t11-/m1/s1
InChIKeyHSOYPZMLBBCNFB-LLVKDONJSA-N
XLogP2.30
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.30
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

methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356559
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 43169162
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid
CID 122040317
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429
1-[(2-chloro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681499
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 94333083) is (2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HSOYPZMLBBCNFB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-10-6-9(15(18)19)4-3-8(10)7-14-5-1-2-11(14)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 284.70 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 94333083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).