butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate

C15H21ClN2O4S — CID 140549092

IUPACbutyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(NC(=O)c2ccc(Cl)s2)C(OC)C1
InChIInChI=1S/C15H21ClN2O4S/c1-3-4-7-22-15(20)18-8-10(11(9-18)21-2)17-14(19)12-5-6-13(16)23-12/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,19)
InChIKeyXHDRCKGIVFKVCW-UHFFFAOYSA-N
MW360.86 g/mol
LogP2.77
Rot. Bonds6

About butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate

butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 140549092) has the molecular formula C15H21ClN2O4S and a molecular weight of 360.86 g/mol. Its IUPAC name is butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID140549092
Molecular FormulaC15H21ClN2O4S
Molecular Weight360.86 g/mol
Exact Mass360.09
IUPAC Namebutyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(NC(=O)c2ccc(Cl)s2)C(OC)C1
InChIInChI=1S/C15H21ClN2O4S/c1-3-4-7-22-15(20)18-8-10(11(9-18)21-2)17-14(19)12-5-6-13(16)23-12/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,19)
InChIKeyXHDRCKGIVFKVCW-UHFFFAOYSA-N
XLogP2.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-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

butyl (2S,4R)-2-(aminomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 90952897
tert-butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-(2,2-difluoroethoxy)pyrrolidine-1-carboxylate
CID 74835284
butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 91192672
butyl (2S,4R)-2-(azidomethyl)-4-[(5-chlorothiophene-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 91175422
butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(ethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
CID 91278257
5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 86608843
tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate
CID 69042968
butyl 3-propanoylazetidine-1-carboxylate
CID 150696398
5-chloro-N-[(1S,2R)-2-ethylsulfanylcyclopentyl]thiophene-2-carboxamide
CID 95788483
butyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 137371260
5-chloro-N-(2-chlorocyclohexyl)thiophene-2-carboxamide
CID 114301266
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate (CID 140549092) is butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate is CCCCOC(=O)N1CC(NC(=O)c2ccc(Cl)s2)C(OC)C1.
What is the InChIKey of butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is XHDRCKGIVFKVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4S/c1-3-4-7-22-15(20)18-8-10(11(9-18)21-2)17-14(19)12-5-6-13(16)23-12/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,19).
What are the key properties of butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate?
butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 360.86 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(5-chlorothiophene-2-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 140549092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).