methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate

C17H26N2O2S — CID 99853618

IUPACmethyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N[C@@H](C)Cc2ccccc2SC)CC1
InChIInChI=1S/C17H26N2O2S/c1-13(12-14-6-4-5-7-16(14)22-3)18-15-8-10-19(11-9-15)17(20)21-2/h4-7,13,15,18H,8-12H2,1-3H3/t13-/m0/s1
InChIKeyOCJFIYVCEJRYOV-ZDUSSCGKSA-N
MW322.47 g/mol
LogP3.16
Rot. Bonds5

About methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate

methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate (PubChem CID 99853618) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate
PubChem CID99853618
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Namemethyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N[C@@H](C)Cc2ccccc2SC)CC1
InChIInChI=1S/C17H26N2O2S/c1-13(12-14-6-4-5-7-16(14)22-3)18-15-8-10-19(11-9-15)17(20)21-2/h4-7,13,15,18H,8-12H2,1-3H3/t13-/m0/s1
InChIKeyOCJFIYVCEJRYOV-ZDUSSCGKSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-methylsulfanylphenyl)propan-2-yl]-1-methylsulfonylpiperidin-4-amine
CID 86787422
methyl 4-[4-(2-fluorophenyl)butan-2-ylamino]piperidine-1-carboxylate
CID 86779454
1-[4-[[(2R)-1-phenylpropan-2-yl]amino]piperidin-1-yl]ethanone
CID 94923523
methyl 4-[[2-(2-fluorophenyl)acetyl]amino]piperidine-1-carboxylate
CID 110821770
cyclopentyl-[(3S)-3-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]pyrrolidin-1-yl]methanone
CID 97323731
cyclopentyl-[(3S)-3-[[(2R)-1-(2-methoxyphenyl)propan-2-yl]amino]pyrrolidin-1-yl]methanone
CID 97323732
N-(1-methylpyrrolidin-3-yl)-2-(2-methylsulfanylphenyl)acetamide
CID 110473699
methyl 4-[[(3R)-3-methyl-5-phenylpentanoyl]amino]piperidine-1-carboxylate
CID 94812309
ethyl 4-(1-thiophen-2-ylpropan-2-ylamino)piperidine-1-carboxylate
CID 43783023
4-(2-methylsulfanylanilino)piperidine-1-carboxamide
CID 43781018
methyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 110352236
methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 86841431

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate (CID 99853618) is methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(N[C@@H](C)Cc2ccccc2SC)CC1.
What is the InChIKey of methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is OCJFIYVCEJRYOV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-13(12-14-6-4-5-7-16(14)22-3)18-15-8-10-19(11-9-15)17(20)21-2/h4-7,13,15,18H,8-12H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate?
methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 322.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-(2-methylsulfanylphenyl)propan-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 99853618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).