[(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid

C11H13N3O4 — CID 69352323

IUPAC[(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@]1(c2ccc([N+](=O)[O-])cc2)CCNC1
InChIInChI=1S/C11H13N3O4/c15-10(16)13-11(5-6-12-7-11)8-1-3-9(4-2-8)14(17)18/h1-4,12-13H,5-7H2,(H,15,16)/t11-/m1/s1
InChIKeySWCIXVLLJYMPOK-LLVKDONJSA-N
MW251.24 g/mol
LogP1.05
Rot. Bonds3

About [(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid

[(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 69352323) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is [(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid
PubChem CID69352323
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name[(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@]1(c2ccc([N+](=O)[O-])cc2)CCNC1
InChIInChI=1S/C11H13N3O4/c15-10(16)13-11(5-6-12-7-11)8-1-3-9(4-2-8)14(17)18/h1-4,12-13H,5-7H2,(H,15,16)/t11-/m1/s1
InChIKeySWCIXVLLJYMPOK-LLVKDONJSA-N
XLogP1.05
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.05
H-Bond Donors ≤ 53
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

[1-(4-nitrophenyl)cyclobutyl]carbamic acid
CID 138543925
N-[(3S)-3-(4-aminophenyl)pyrrolidin-3-yl]acetamide
CID 69352252
[(2R)-2-(4-nitrophenyl)aziridin-2-yl]methanol
CID 142235254
3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63140077
2-(4-nitrophenyl)-N-(1-phenylcyclobutyl)acetamide
CID 51273047
(2S)-2-amino-N-[(3S)-3-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]propanamide;hydrochloride
CID 67060624
N-(3-methylpyrrolidin-3-yl)-5-nitrofuran-2-carboxamide
CID 107423013
N-[1-(4-fluorophenyl)cyclopentyl]-3-nitrobenzamide
CID 51126175
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 120888033
(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid
CID 87672796
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-(4-nitrophenyl)acetamide;hydrochloride
CID 120888032

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid (CID 69352323) is [(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@]1(c2ccc([N+](=O)[O-])cc2)CCNC1.
What is the InChIKey of [(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is SWCIXVLLJYMPOK-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13N3O4/c15-10(16)13-11(5-6-12-7-11)8-1-3-9(4-2-8)14(17)18/h1-4,12-13H,5-7H2,(H,15,16)/t11-/m1/s1.
What are the key properties of [(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid?
[(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 251.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-nitrophenyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 69352323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).