methyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate

C13H23N3O4S — CID 114694302

IUPACmethyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)NCC2=CCNCC2)CC1
InChIInChI=1S/C13H23N3O4S/c1-20-13(17)12-4-8-16(9-5-12)21(18,19)15-10-11-2-6-14-7-3-11/h2,12,14-15H,3-10H2,1H3
InChIKeyPOJBCUVLHNBJCE-UHFFFAOYSA-N
MW317.41 g/mol
LogP-0.37
Rot. Bonds5

About methyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate

methyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate (PubChem CID 114694302) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate
PubChem CID114694302
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Namemethyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)NCC2=CCNCC2)CC1
InChIInChI=1S/C13H23N3O4S/c1-20-13(17)12-4-8-16(9-5-12)21(18,19)15-10-11-2-6-14-7-3-11/h2,12,14-15H,3-10H2,1H3
InChIKeyPOJBCUVLHNBJCE-UHFFFAOYSA-N
XLogP-0.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-pyrrolidin-3-ylethylsulfamoyl)piperidine-4-carboxylate
CID 63623626
methyl 1-[(2-amino-3-hydroxybutyl)sulfamoyl]piperidine-4-carboxylate
CID 64541717
methyl 1-[(3-hydroxycyclopentyl)methylsulfamoyl]piperidine-4-carboxylate
CID 103270312
methyl 1-[(1-aminocyclobutyl)methylsulfamoyl]piperidine-4-carboxylate
CID 103352831
4-[(4-methoxycarbonylpiperidin-1-yl)sulfonylamino]-2-methylbutanoic acid
CID 80537972
methyl 1-[(2-aminophenyl)sulfamoyl]piperidine-4-carboxylate
CID 43605594
2-methoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)ethanesulfonamide;hydrochloride
CID 120721104
methyl 1-(3-methylbutanoylsulfamoyl)piperidine-4-carboxylate
CID 47362555
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 34032036
methyl 1-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]piperidine-4-carboxylate
CID 79255503
methyl 1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]piperidine-4-carboxylate
CID 79255174

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate (CID 114694302) is methyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)NCC2=CCNCC2)CC1.
What is the InChIKey of methyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate?
The InChIKey is POJBCUVLHNBJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-20-13(17)12-4-8-16(9-5-12)21(18,19)15-10-11-2-6-14-7-3-11/h2,12,14-15H,3-10H2,1H3.
What are the key properties of methyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate?
methyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate has a molecular weight of 317.41 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 114694302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).