methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate

C16H17N3O4S — CID 84592566

IUPACmethyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H17N3O4S/c1-23-16(20)14-6-3-7-18(14)9-12-10-24-15(17-12)11-4-2-5-13(8-11)19(21)22/h2,4-5,8,10,14H,3,6-7,9H2,1H3
InChIKeyWMQVDVNKHCISDT-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.86
Rot. Bonds5

About methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate

methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 84592566) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID84592566
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Namemethyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H17N3O4S/c1-23-16(20)14-6-3-7-18(14)9-12-10-24-15(17-12)11-4-2-5-13(8-11)19(21)22/h2,4-5,8,10,14H,3,6-7,9H2,1H3
InChIKeyWMQVDVNKHCISDT-UHFFFAOYSA-N
XLogP2.86
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
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'}

Analyze methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-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

(2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122124843
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate
CID 101000804
4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole
CID 86806756
methyl (2R)-1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylate
CID 71861442
3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
CID 120782034
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 154828970
lithium (2S)-1-[[6-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]methyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylate
CID 102447858
2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665
(2R)-1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 95292660

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate (CID 84592566) is methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1csc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is WMQVDVNKHCISDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-23-16(20)14-6-3-7-18(14)9-12-10-24-15(17-12)11-4-2-5-13(8-11)19(21)22/h2,4-5,8,10,14H,3,6-7,9H2,1H3.
What are the key properties of methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate?
methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 347.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 84592566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).