ethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate

C16H30N2O2S — CID 97056311

IUPACethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@@H]2CCC[C@H](SCC)C2)CC1
InChIInChI=1S/C16H30N2O2S/c1-3-20-16(19)18-10-8-13(9-11-18)17-14-6-5-7-15(12-14)21-4-2/h13-15,17H,3-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyNZVOBAIRMZZHBS-CABCVRRESA-N
MW314.50 g/mol
LogP3.26
Rot. Bonds5

About ethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate

ethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate (PubChem CID 97056311) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is ethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate
PubChem CID97056311
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Nameethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N[C@@H]2CCC[C@H](SCC)C2)CC1
InChIInChI=1S/C16H30N2O2S/c1-3-20-16(19)18-10-8-13(9-11-18)17-14-6-5-7-15(12-14)21-4-2/h13-15,17H,3-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyNZVOBAIRMZZHBS-CABCVRRESA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(3-ethylsulfanylcyclopentyl)amino]piperidine-1-carboxylate
CID 103926013
ethyl 4-[(3-hydroxycyclohexyl)amino]piperidine-1-carboxylate
CID 43792246
4-[(3-ethylsulfanylcyclopentyl)amino]piperidine-1-carboxamide
CID 103787245
ethyl 4-[(3-ethoxycyclobutyl)amino]piperidine-1-carboxylate
CID 112554499
ethyl 4-[(4-carbamoylcyclohexyl)amino]piperidine-1-carboxylate
CID 43791646
2-amino-N-(3-ethylsulfanylcyclohexyl)acetamide;hydrochloride
CID 119343755
ethyl 4-[(2-methylsulfonylcyclopentyl)amino]piperidine-1-carboxylate
CID 65046809
ethyl 4-[[(3S)-1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylate
CID 97337654
N-(3-ethylsulfanylcyclohexyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 71979355
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
4-ethyl-N-(3-ethylsulfanylcyclopentyl)cycloheptan-1-amine
CID 114122927
4-[(3-ethylcyclohexyl)amino]piperidine-1-carboxamide
CID 64742206

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate (CID 97056311) is ethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N[C@@H]2CCC[C@H](SCC)C2)CC1.
What is the InChIKey of ethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate?
The InChIKey is NZVOBAIRMZZHBS-CABCVRRESA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-3-20-16(19)18-10-8-13(9-11-18)17-14-6-5-7-15(12-14)21-4-2/h13-15,17H,3-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of ethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate has a molecular weight of 314.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,3S)-3-ethylsulfanylcyclohexyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 97056311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).