tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate

C19H29FN2O4S — CID 56587042

IUPACtert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(CC1CCCN(S(=O)(=O)Cc2cccc(F)c2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29FN2O4S/c1-19(2,3)26-18(23)21(4)12-16-8-6-10-22(13-16)27(24,25)14-15-7-5-9-17(20)11-15/h5,7,9,11,16H,6,8,10,12-14H2,1-4H3
InChIKeyUXGZAWUPJRHVDM-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 56587042) has the molecular formula C19H29FN2O4S and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID56587042
Molecular FormulaC19H29FN2O4S
Molecular Weight400.52 g/mol
Exact Mass400.18
IUPAC Nametert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCN(CC1CCCN(S(=O)(=O)Cc2cccc(F)c2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29FN2O4S/c1-19(2,3)26-18(23)21(4)12-16-8-6-10-22(13-16)27(24,25)14-15-7-5-9-17(20)11-15/h5,7,9,11,16H,6,8,10,12-14H2,1-4H3
InChIKeyUXGZAWUPJRHVDM-UHFFFAOYSA-N
XLogP3.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate (CID 56587042) is tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate is CN(CC1CCCN(S(=O)(=O)Cc2cccc(F)c2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is UXGZAWUPJRHVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O4S/c1-19(2,3)26-18(23)21(4)12-16-8-6-10-22(13-16)27(24,25)14-15-7-5-9-17(20)11-15/h5,7,9,11,16H,6,8,10,12-14H2,1-4H3.
What are the key properties of tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 400.52 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 56587042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).