2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate

C11H19NO3S — CID 78832124

IUPAC2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate
SMILESCSCCOC(=O)C1CCN(C(C)=O)CC1
InChIInChI=1S/C11H19NO3S/c1-9(13)12-5-3-10(4-6-12)11(14)15-7-8-16-2/h10H,3-8H2,1-2H3
InChIKeyDUMAYHAGNHBYSP-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.15
Rot. Bonds4

About 2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate

2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate (PubChem CID 78832124) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate
PubChem CID78832124
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate
SMILESCSCCOC(=O)C1CCN(C(C)=O)CC1
InChIInChI=1S/C11H19NO3S/c1-9(13)12-5-3-10(4-6-12)11(14)15-7-8-16-2/h10H,3-8H2,1-2H3
InChIKeyDUMAYHAGNHBYSP-UHFFFAOYSA-N
XLogP1.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 2418894
Ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate
CID 2999850
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
Ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate
CID 2414708
Ethyl 4-(4-(((4,5-dihydrothiazol-2-yl)thio)methyl)piperidin-1-yl)-4-oxobutanoate
CID 71800990
Ethyl 1-(2-fluoroacetyl)piperidine-4-carboxylate
CID 58282570
Ethyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 1164515
Isonipecotic acid, N-methoxycarbonyl-, propyl ester
CID 91725475
Isonipecotic acid, N-(3-methylbutyryl)-, propyl ester
CID 91725535
Isonipecotic acid, N-(3-methylbutyryl)-, butyl ester
CID 91728398

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate (CID 78832124) is 2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate is CSCCOC(=O)C1CCN(C(C)=O)CC1.
What is the InChIKey of 2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate?
The InChIKey is DUMAYHAGNHBYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-9(13)12-5-3-10(4-6-12)11(14)15-7-8-16-2/h10H,3-8H2,1-2H3.
What are the key properties of 2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate?
2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate has a molecular weight of 245.34 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 1-acetylpiperidine-4-carboxylate is sourced from PubChem (CID 78832124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).