methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate

C16H24N2O4S — CID 129352639

IUPACmethyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H24N2O4S/c1-12-4-6-15(7-5-12)23(20,21)18-10-8-14(9-11-18)17-13(2)16(19)22-3/h4-7,13-14,17H,8-11H2,1-3H3/t13-/m1/s1
InChIKeyAPVXSDUAIWUVIR-CYBMUJFWSA-N
MW340.45 g/mol
LogP1.30
Rot. Bonds5

About methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate

methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate (PubChem CID 129352639) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate
PubChem CID129352639
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Namemethyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C16H24N2O4S/c1-12-4-6-15(7-5-12)23(20,21)18-10-8-14(9-11-18)17-13(2)16(19)22-3/h4-7,13-14,17H,8-11H2,1-3H3/t13-/m1/s1
InChIKeyAPVXSDUAIWUVIR-CYBMUJFWSA-N
XLogP1.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
2-amino-3-methoxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 120984521
2-amino-3-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pentanamide
CID 119699508
1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
CID 53497979
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
4-amino-3-methoxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanamide;hydrochloride
CID 120587685
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide
CID 78833850
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 17484951
2-(3-methylphenoxy)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143238
2-hydroxy-4-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 30095697
benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate (CID 129352639) is methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate is COC(=O)[C@@H](C)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate?
The InChIKey is APVXSDUAIWUVIR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-12-4-6-15(7-5-12)23(20,21)18-10-8-14(9-11-18)17-13(2)16(19)22-3/h4-7,13-14,17H,8-11H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate?
methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate has a molecular weight of 340.45 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate is sourced from PubChem (CID 129352639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).