methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate

C10H17NO3S — CID 43404785

IUPACmethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSC)CC1
InChIInChI=1S/C10H17NO3S/c1-14-10(13)8-3-5-11(6-4-8)9(12)7-15-2/h8H,3-7H2,1-2H3
InChIKeyHORJLFSMBBQPNH-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.76
Rot. Bonds3

About methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate

methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate (PubChem CID 43404785) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate
PubChem CID43404785
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Namemethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSC)CC1
InChIInChI=1S/C10H17NO3S/c1-14-10(13)8-3-5-11(6-4-8)9(12)7-15-2/h8H,3-7H2,1-2H3
InChIKeyHORJLFSMBBQPNH-UHFFFAOYSA-N
XLogP0.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxylic acid
CID 155289204
Ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 2418894
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
Methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 777600
Methyl 1-(3,3-dimethylbutanoyl)piperidine-4-carboxylate
CID 2903923
Ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate
CID 2414708
Methyl 1-(2,2-dimethylbutanoyl)piperidine-4-carboxylate
CID 3961472
Methyl 4-(4-methylpiperidin-1-yl)-4-oxobutanoate
CID 45806689
Isonipecotic acid, N-(3-methylbutyryl)-, propyl ester
CID 91725535
Isonipecotic acid, N-(3-methylbutyryl)-, butyl ester
CID 91728398
Methyl 1-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxylate
CID 116617415

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate (CID 43404785) is methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSC)CC1.
What is the InChIKey of methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate?
The InChIKey is HORJLFSMBBQPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-14-10(13)8-3-5-11(6-4-8)9(12)7-15-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate?
methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate has a molecular weight of 231.32 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 43404785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).