benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

C20H30N2O5S — CID 55932786

IUPACbenzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCCC1CCCN(C(=O)C(CCS(C)(=O)=O)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H30N2O5S/c1-3-16-10-7-12-22(14-16)19(23)18(11-13-28(2,25)26)21-20(24)27-15-17-8-5-4-6-9-17/h4-6,8-9,16,18H,3,7,10-15H2,1-2H3,(H,21,24)
InChIKeyDTCUGKLRGZAGOI-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.36
Rot. Bonds8

About benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (PubChem CID 55932786) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
PubChem CID55932786
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Namebenzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCCC1CCCN(C(=O)C(CCS(C)(=O)=O)NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H30N2O5S/c1-3-16-10-7-12-22(14-16)19(23)18(11-13-28(2,25)26)21-20(24)27-15-17-8-5-4-6-9-17/h4-6,8-9,16,18H,3,7,10-15H2,1-2H3,(H,21,24)
InChIKeyDTCUGKLRGZAGOI-UHFFFAOYSA-N
XLogP2.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2R)-1-[(3R)-3-(methanesulfonamidomethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51727543
benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
benzyl N-[4-methylsulfonyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
CID 55790769
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
2-amino-1-(3-ethylpiperidin-1-yl)-2-phenylethanone
CID 43584547
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55791663
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104983954
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842
benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate
CID 66566800
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (CID 55932786) is benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is CCC1CCCN(C(=O)C(CCS(C)(=O)=O)NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DTCUGKLRGZAGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-3-16-10-7-12-22(14-16)19(23)18(11-13-28(2,25)26)21-20(24)27-15-17-8-5-4-6-9-17/h4-6,8-9,16,18H,3,7,10-15H2,1-2H3,(H,21,24).
What are the key properties of benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate has a molecular weight of 410.54 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55932786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).