methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate

C14H17NO3S — CID 56926313

IUPACmethyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)Nc2ccccc2SC)C1
InChIInChI=1S/C14H17NO3S/c1-18-14(17)10-7-9(8-10)13(16)15-11-5-3-4-6-12(11)19-2/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)/t9-,10+
InChIKeyGEPFABBJFMGXJL-AOOOYVTPSA-N
MW279.36 g/mol
LogP2.55
Rot. Bonds4

About methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate

methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate (PubChem CID 56926313) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate
PubChem CID56926313
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Namemethyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)Nc2ccccc2SC)C1
InChIInChI=1S/C14H17NO3S/c1-18-14(17)10-7-9(8-10)13(16)15-11-5-3-4-6-12(11)19-2/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)/t9-,10+
InChIKeyGEPFABBJFMGXJL-AOOOYVTPSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylsulfanylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119263530
N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119674755
N-(2-methylsulfanylphenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 18196587
4-methoxy-N-(2-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 61214477
methyl (1S,2R,3R)-3-[(2-methylsulfanylphenyl)carbamoyl]-2-(3,4,5-trimethoxyphenyl)cyclobutane-1-carboxylate
CID 56926314
4-methyl-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 63714277
N-(2-methylsulfanylphenyl)-3-oxo-1,2-dihydroindene-1-carboxamide
CID 45497074
N-(2-methylsulfanylphenyl)-1,3-thiazolidine-4-carboxamide
CID 43702716
N-(2-ethylsulfanylphenyl)cyclopentanecarboxamide
CID 94624117
(2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide
CID 177442623
N-(2-methylsulfanylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798034
N-[2-[(3,5-difluorocyclohexanecarbonyl)amino]phenyl]-3,5-difluorocyclohexane-1-carboxamide
CID 171577055

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate (CID 56926313) is methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate is COC(=O)[C@H]1C[C@@H](C(=O)Nc2ccccc2SC)C1.
What is the InChIKey of methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is GEPFABBJFMGXJL-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-18-14(17)10-7-9(8-10)13(16)15-11-5-3-4-6-12(11)19-2/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)/t9-,10+.
What are the key properties of methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate?
methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylsulfanylphenyl)carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 56926313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).