methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate

C11H20N2O3S — CID 89135174

IUPACmethyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(=O)NCCCS)CC1
InChIInChI=1S/C11H20N2O3S/c1-16-11(15)13-6-3-9(4-7-13)10(14)12-5-2-8-17/h9,17H,2-8H2,1H3,(H,12,14)
InChIKeyYLQBLWLCCMDPOQ-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.90
Rot. Bonds4

About methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate

methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate (PubChem CID 89135174) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate
PubChem CID89135174
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Namemethyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(=O)NCCCS)CC1
InChIInChI=1S/C11H20N2O3S/c1-16-11(15)13-6-3-9(4-7-13)10(14)12-5-2-8-17/h9,17H,2-8H2,1H3,(H,12,14)
InChIKeyYLQBLWLCCMDPOQ-UHFFFAOYSA-N
XLogP0.90
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxamide
CID 155289205
2-[1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidin-4-yl]ethanamide
CID 155289206
Methyl 4-(cyclopropanecarboxamidomethyl)piperidine-1-carboxylate
CID 49688680
1-N,1-N-diethyl-4-N-(2-sulfanylethyl)piperidine-1,4-dicarboxamide
CID 177680288
Methyl 4-carbamoylpiperidine-1-carboxylate
CID 17984165
Methyl 4-(3-methylsulfanylpropylcarbamoyl)piperidine-1-carboxylate
CID 57939462
Methyl 4-(2-methylsulfinylethylcarbamoyl)piperidine-1-carboxylate
CID 57939500
Methyl 4-(3-methylsulfonylpropylcarbamoyl)piperidine-1-carboxylate
CID 57939518
Methyl 4-(3-methoxypropylcarbamoyl)piperidine-1-carboxylate
CID 57939531
Methyl 4-(2-methylsulfanylethylcarbamoyl)piperidine-1-carboxylate
CID 57939641
Methyl 4-(methylcarbamoyl)piperidine-1-carboxylate
CID 68048355
Methyl 4-(4-sulfanylbutylcarbamoyl)piperidine-1-carboxylate
CID 89135220

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate (CID 89135174) is methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate is COC(=O)N1CCC(C(=O)NCCCS)CC1.
What is the InChIKey of methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is YLQBLWLCCMDPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-16-11(15)13-6-3-9(4-7-13)10(14)12-5-2-8-17/h9,17H,2-8H2,1H3,(H,12,14).
What are the key properties of methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate?
methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 260.36 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-sulfanylpropylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 89135174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).