[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone

C14H27N3O3S — CID 125146980

IUPAC[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone
SMILESC[C@H](N)[C@@H]1CCCN(C(=O)[C@H]2CCCCN2S(C)(=O)=O)C1
InChIInChI=1S/C14H27N3O3S/c1-11(15)12-6-5-8-16(10-12)14(18)13-7-3-4-9-17(13)21(2,19)20/h11-13H,3-10,15H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyRNCIGAGBPHZCAB-YNEHKIRRSA-N
MW317.46 g/mol
LogP0.39
Rot. Bonds3

About [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone

[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone (PubChem CID 125146980) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone
PubChem CID125146980
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone
SMILESC[C@H](N)[C@@H]1CCCN(C(=O)[C@H]2CCCCN2S(C)(=O)=O)C1
InChIInChI=1S/C14H27N3O3S/c1-11(15)12-6-5-8-16(10-12)14(18)13-7-3-4-9-17(13)21(2,19)20/h11-13H,3-10,15H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyRNCIGAGBPHZCAB-YNEHKIRRSA-N
XLogP0.39
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[1-(benzenesulfonyl)piperidin-2-yl]methanone
CID 119592933
(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
CID 81119956
[3-(1-aminoethyl)piperidin-1-yl]-cycloheptylmethanone;hydrochloride
CID 119595993
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 119594689
[3-(1-aminoethyl)piperidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119260950
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 79030040
[3-(1-aminoethyl)piperidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone;hydrochloride
CID 119594774
1-methylsulfonylpiperidine-2-carboxamide
CID 43236894
[3-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 55065507
[3-(1-aminoethyl)pyrrolidin-1-yl]-cyclooctylmethanone
CID 112630786
1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 119594164
1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119592957

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone?
The IUPAC name of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone (CID 125146980) is [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone?
The canonical SMILES for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone is C[C@H](N)[C@@H]1CCCN(C(=O)[C@H]2CCCCN2S(C)(=O)=O)C1.
What is the InChIKey of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone?
The InChIKey is RNCIGAGBPHZCAB-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-11(15)12-6-5-8-16(10-12)14(18)13-7-3-4-9-17(13)21(2,19)20/h11-13H,3-10,15H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone?
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone has a molecular weight of 317.46 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 125146980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).