(4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate

C17H20N4O6S — CID 139800099

IUPAC(4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C1CN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CCN1
InChIInChI=1S/C17H20N4O6S/c22-15-9-19(6-5-18-15)16(23)14-7-13(28)8-20(14)17(24)27-10-11-1-3-12(4-2-11)21(25)26/h1-4,13-14,28H,5-10H2,(H,18,22)/t13-,14-/m0/s1
InChIKeyHOCGBABIUYQWLV-KBPBESRZSA-N
MW408.44 g/mol
LogP0.56
Rot. Bonds4

About (4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 139800099) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID139800099
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C1CN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CCN1
InChIInChI=1S/C17H20N4O6S/c22-15-9-19(6-5-18-15)16(23)14-7-13(28)8-20(14)17(24)27-10-11-1-3-12(4-2-11)21(25)26/h1-4,13-14,28H,5-10H2,(H,18,22)/t13-,14-/m0/s1
InChIKeyHOCGBABIUYQWLV-KBPBESRZSA-N
XLogP0.56
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate 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

(4-nitrophenyl)methyl (2S,4S)-2-[4-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 86753699
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
CID 57119996
(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[[1-amino-3-[(4-nitrophenyl)methoxy]-3-oxopropylidene]amino]methyl]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57305624
(4-nitrophenyl)methyl (2S,4S)-2-[(2S)-2-methyl-4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 139624617
(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57307858
(4-nitrophenyl)methyl (2S,4R)-4-acetylsulfanyl-2-[(3R,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 101038046
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate (CID 139800099) is (4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate is O=C1CN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CCN1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is HOCGBABIUYQWLV-KBPBESRZSA-N. The full InChI is InChI=1S/C17H20N4O6S/c22-15-9-19(6-5-18-15)16(23)14-7-13(28)8-20(14)17(24)27-10-11-1-3-12(4-2-11)21(25)26/h1-4,13-14,28H,5-10H2,(H,18,22)/t13-,14-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-2-(3-oxopiperazine-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139800099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).