(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide

C14H18N4O4 — CID 11902921

IUPAC(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
SMILESC[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O4/c1-9(15)14(20)17-8-2-3-12(17)13(19)16-10-4-6-11(7-5-10)18(21)22/h4-7,9,12H,2-3,8,15H2,1H3,(H,16,19)/t9-,12-/m0/s1
InChIKeyWUOZBACYMYYTOQ-CABZTGNLSA-N
MW306.32 g/mol
LogP0.87
Rot. Bonds4

About (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 11902921) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID11902921
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
SMILESC[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O4/c1-9(15)14(20)17-8-2-3-12(17)13(19)16-10-4-6-11(7-5-10)18(21)22/h4-7,9,12H,2-3,8,15H2,1H3,(H,16,19)/t9-,12-/m0/s1
InChIKeyWUOZBACYMYYTOQ-CABZTGNLSA-N
XLogP0.87
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
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'}

Analyze (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 133126658
(2S)-1-[(2S)-2-aminopropanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 22809937
1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 77245497
(2S)-1-[(2S)-2-aminopropanoyl]-N-[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 69465411
(4S)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-oxazolidine-4-carboxamide
CID 136742387
(4R)-3-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 136742385
1-(2-aminopropanoyl)pyrrolidine-2-carboxamide;4-nitrobenzoic acid
CID 142076307
(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 15735525
4-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 66982961
4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90349211
4-[[1-[2-[[1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 78386052
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 70180367

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide (CID 11902921) is (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide is C[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is WUOZBACYMYYTOQ-CABZTGNLSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-9(15)14(20)17-8-2-3-12(17)13(19)16-10-4-6-11(7-5-10)18(21)22/h4-7,9,12H,2-3,8,15H2,1H3,(H,16,19)/t9-,12-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 306.32 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11902921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).