(2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid

C13H15N3O6 — CID 10385210

IUPAC(2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid
SMILESN[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15N3O6/c14-13(12(19)20)5-10(11(17)18)15(7-13)6-8-2-1-3-9(4-8)16(21)22/h1-4,10H,5-7,14H2,(H,17,18)(H,19,20)/t10-,13-/m1/s1
InChIKeyJKNQVGYOGNQKRM-ZWNOBZJWSA-N
MW309.28 g/mol
LogP0.04
Rot. Bonds5

About (2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid

(2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 10385210) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is (2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID10385210
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name(2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid
SMILESN[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15N3O6/c14-13(12(19)20)5-10(11(17)18)15(7-13)6-8-2-1-3-9(4-8)16(21)22/h1-4,10H,5-7,14H2,(H,17,18)(H,19,20)/t10-,13-/m1/s1
InChIKeyJKNQVGYOGNQKRM-ZWNOBZJWSA-N
XLogP0.04
TPSA147.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
4-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid
CID 22369510
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 104540959
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid
CID 104541085
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-amino-N-methyl-N-[(3-nitrophenyl)methyl]cyclopropane-1-carboxamide
CID 65464041
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953330

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid (CID 10385210) is (2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid is N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of (2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is JKNQVGYOGNQKRM-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H15N3O6/c14-13(12(19)20)5-10(11(17)18)15(7-13)6-8-2-1-3-9(4-8)16(21)22/h1-4,10H,5-7,14H2,(H,17,18)(H,19,20)/t10-,13-/m1/s1.
What are the key properties of (2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid?
(2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 10385210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).