(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid

C12H12N2O6 — CID 67520815

IUPAC(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O6/c15-11(16)10-2-1-7-13(10)12(17)20-9-5-3-8(4-6-9)14(18)19/h3-6,10H,1-2,7H2,(H,15,16)/t10-/m0/s1
InChIKeyRQZRZSYFJCSDQG-JTQLQIEISA-N
MW280.24 g/mol
LogP1.64
Rot. Bonds3

About (2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid

(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid (PubChem CID 67520815) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is (2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
PubChem CID67520815
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O6/c15-11(16)10-2-1-7-13(10)12(17)20-9-5-3-8(4-6-9)14(18)19/h3-6,10H,1-2,7H2,(H,15,16)/t10-/m0/s1
InChIKeyRQZRZSYFJCSDQG-JTQLQIEISA-N
XLogP1.64
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.64
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'}

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Related Compounds

(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 176905756
(2R)-1-[(4-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923280
phenyl (2S)-2-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1123838
1-[3-[(4-nitrobenzoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119356395
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148
(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399
1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119356874
(4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate
CID 99868555
methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 163807631
(2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 172793921
phenyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357683
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid (CID 67520815) is (2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid?
The InChIKey is RQZRZSYFJCSDQG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O6/c15-11(16)10-2-1-7-13(10)12(17)20-9-5-3-8(4-6-9)14(18)19/h3-6,10H,1-2,7H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid?
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67520815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).