(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate

C12H15N3O4 — CID 142640262

IUPAC(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate
SMILESNN1CC[C@@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H15N3O4/c13-14-6-5-10(7-14)12(16)19-8-9-1-3-11(4-2-9)15(17)18/h1-4,10H,5-8,13H2/t10-/m1/s1
InChIKeyGHHORFSETUCHAV-SNVBAGLBSA-N
MW265.27 g/mol
LogP0.83
Rot. Bonds4

About (4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate

(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate (PubChem CID 142640262) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate
PubChem CID142640262
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate
SMILESNN1CC[C@@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H15N3O4/c13-14-6-5-10(7-14)12(16)19-8-9-1-3-11(4-2-9)15(17)18/h1-4,10H,5-8,13H2/t10-/m1/s1
InChIKeyGHHORFSETUCHAV-SNVBAGLBSA-N
XLogP0.83
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 30321129
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1096995
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
(4-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794243
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11930030

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate (CID 142640262) is (4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate is NN1CC[C@@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate?
The InChIKey is GHHORFSETUCHAV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-14-6-5-10(7-14)12(16)19-8-9-1-3-11(4-2-9)15(17)18/h1-4,10H,5-8,13H2/t10-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate?
(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate has a molecular weight of 265.27 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate is sourced from PubChem (CID 142640262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).