2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate

C13H21NO3S — CID 78832493

IUPAC2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
SMILESCSCCOC(=O)C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C13H21NO3S/c1-18-9-8-17-13(16)11-4-6-14(7-5-11)12(15)10-2-3-10/h10-11H,2-9H2,1H3
InChIKeyFLMPFFBWNZZNLW-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.54
Rot. Bonds5

About 2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate

2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate (PubChem CID 78832493) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
PubChem CID78832493
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
SMILESCSCCOC(=O)C1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C13H21NO3S/c1-18-9-8-17-13(16)11-4-6-14(7-5-11)12(15)10-2-3-10/h10-11H,2-9H2,1H3
InChIKeyFLMPFFBWNZZNLW-UHFFFAOYSA-N
XLogP1.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.54
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

hexyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78877614
2-methylsulfanylethyl oxane-4-carboxylate
CID 78832546
prop-2-enyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 78832432
3-(4-ethoxycarbonylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103549697
2-methylpropyl 1-(cyclohexanecarbonyl)piperidine-4-carboxylate
CID 91728652
2-methylpropyl 1-[1-(2-methylpropoxycarbonyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 91737621
butyl 1-acetylpiperidine-4-carboxylate
CID 112724765
[(1S,2S)-2-methoxycyclohexyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 96999545
ethyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 30148055
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate (CID 78832493) is 2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate is CSCCOC(=O)C1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The InChIKey is FLMPFFBWNZZNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-18-9-8-17-13(16)11-4-6-14(7-5-11)12(15)10-2-3-10/h10-11H,2-9H2,1H3.
What are the key properties of 2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate has a molecular weight of 271.38 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 1-(cyclopropanecarbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 78832493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).