methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate

C18H24N2O5S — CID 97250314

IUPACmethyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CCN(C(=O)c2cc([N+](=O)[O-])ccc2SCC(C)C)C1
InChIInChI=1S/C18H24N2O5S/c1-12(2)10-26-15-6-5-13(20(23)24)9-14(15)16(21)19-8-7-18(3,11-19)17(22)25-4/h5-6,9,12H,7-8,10-11H2,1-4H3/t18-/m0/s1
InChIKeyODEZPQKIXDEIDR-SFHVURJKSA-N
MW380.47 g/mol
LogP3.37
Rot. Bonds6

About methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate

methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate (PubChem CID 97250314) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate
PubChem CID97250314
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Namemethyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CCN(C(=O)c2cc([N+](=O)[O-])ccc2SCC(C)C)C1
InChIInChI=1S/C18H24N2O5S/c1-12(2)10-26-15-6-5-13(20(23)24)9-14(15)16(21)19-8-7-18(3,11-19)17(22)25-4/h5-6,9,12H,7-8,10-11H2,1-4H3/t18-/m0/s1
InChIKeyODEZPQKIXDEIDR-SFHVURJKSA-N
XLogP3.37
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.37
H-Bond Donors ≤ 50
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'}

Analyze methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-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

3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120529403
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
CID 120806877
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
CID 76935104
(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 103357512
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
(2-bromo-5-nitrophenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304434
(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134061269
(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone
CID 66106042
(3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone
CID 106812725
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
1-(2-ethylsulfanyl-5-nitrobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117089

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate (CID 97250314) is methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate is COC(=O)[C@@]1(C)CCN(C(=O)c2cc([N+](=O)[O-])ccc2SCC(C)C)C1.
What is the InChIKey of methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate?
The InChIKey is ODEZPQKIXDEIDR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-12(2)10-26-15-6-5-13(20(23)24)9-14(15)16(21)19-8-7-18(3,11-19)17(22)25-4/h5-6,9,12H,7-8,10-11H2,1-4H3/t18-/m0/s1.
What are the key properties of methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate?
methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 97250314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).