(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid

C15H18N2O5 — CID 120953330

IUPAC(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCc2cccc([N+](=O)[O-])c2)C[C@H]1C(=O)O
InChIInChI=1S/C15H18N2O5/c1-10-8-16(9-13(10)15(19)20)14(18)6-5-11-3-2-4-12(7-11)17(21)22/h2-4,7,10,13H,5-6,8-9H2,1H3,(H,19,20)/t10-,13-/m1/s1
InChIKeyPYEDAGONHZZFJS-ZWNOBZJWSA-N
MW306.32 g/mol
LogP1.71
Rot. Bonds5

About (3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120953330) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID120953330
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCc2cccc([N+](=O)[O-])c2)C[C@H]1C(=O)O
InChIInChI=1S/C15H18N2O5/c1-10-8-16(9-13(10)15(19)20)14(18)6-5-11-3-2-4-12(7-11)17(21)22/h2-4,7,10,13H,5-6,8-9H2,1H3,(H,19,20)/t10-,13-/m1/s1
InChIKeyPYEDAGONHZZFJS-ZWNOBZJWSA-N
XLogP1.71
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.71
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

4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720108
1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 115341451
(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953263
1-[3-(3-nitrophenyl)propanoyl]piperidine-4-carboxamide
CID 119159266
(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953288
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
(3S,4S)-4-methyl-1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 122112520
(3S,4S)-4-methyl-1-[3-(2-nitrophenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 122112487
1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 120572423
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
1-(2-methyl-4-thiophen-3-ylpyrrolidin-1-yl)-3-(3-nitrophenyl)propan-1-one
CID 86778847
(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952585

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid (CID 120953330) is (3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)CCc2cccc([N+](=O)[O-])c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PYEDAGONHZZFJS-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-10-8-16(9-13(10)15(19)20)14(18)6-5-11-3-2-4-12(7-11)17(21)22/h2-4,7,10,13H,5-6,8-9H2,1H3,(H,19,20)/t10-,13-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).