methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate

C12H22N2O3S — CID 124595443

IUPACmethyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)NCCCSC)C1
InChIInChI=1S/C12H22N2O3S/c1-17-11(15)10-5-3-7-14(9-10)12(16)13-6-4-8-18-2/h10H,3-9H2,1-2H3,(H,13,16)/t10-/m0/s1
InChIKeyFQUJUZBRKRLDOW-JTQLQIEISA-N
MW274.39 g/mol
LogP1.33
Rot. Bonds5

About methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate

methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate (PubChem CID 124595443) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate
PubChem CID124595443
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Namemethyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)NCCCSC)C1
InChIInChI=1S/C12H22N2O3S/c1-17-11(15)10-5-3-7-14(9-10)12(16)13-6-4-8-18-2/h10H,3-9H2,1-2H3,(H,13,16)/t10-/m0/s1
InChIKeyFQUJUZBRKRLDOW-JTQLQIEISA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63958995
2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]acetic acid
CID 63958153
2-methyl-2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]propanoic acid
CID 83198070
(2S)-2-hydroxy-3-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]propanoic acid
CID 107840674
1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 63959215
3-hydroxy-4-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 115535255
4-methyl-N-(3-methylsulfanylpropyl)piperidine-1-carboxamide
CID 115640943
methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate
CID 113330700
N-(3-methylsulfanylpropyl)azepane-1-carbothioamide
CID 43384650
methyl 1-(6-acetamidohexanoyl)piperidine-3-carboxylate
CID 78918849
(3S)-1-(2-methoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 28512077
2-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 115535241

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate (CID 124595443) is methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)NCCCSC)C1.
What is the InChIKey of methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate?
The InChIKey is FQUJUZBRKRLDOW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-17-11(15)10-5-3-7-14(9-10)12(16)13-6-4-8-18-2/h10H,3-9H2,1-2H3,(H,13,16)/t10-/m0/s1.
What are the key properties of methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate?
methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate has a molecular weight of 274.39 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(3-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylate is sourced from PubChem (CID 124595443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).