tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

C21H33FN2O4S — CID 56586751

IUPACtert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(S(=O)(=O)Cc2cccc(F)c2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33FN2O4S/c1-16(2)24(20(25)28-21(3,4)5)14-18-9-7-11-23(13-18)29(26,27)15-17-8-6-10-19(22)12-17/h6,8,10,12,16,18H,7,9,11,13-15H2,1-5H3
InChIKeyHEROZQMFAWHEOR-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.01
Rot. Bonds6

About tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 56586751) has the molecular formula C21H33FN2O4S and a molecular weight of 428.57 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID56586751
Molecular FormulaC21H33FN2O4S
Molecular Weight428.57 g/mol
Exact Mass428.21
IUPAC Nametert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(S(=O)(=O)Cc2cccc(F)c2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33FN2O4S/c1-16(2)24(20(25)28-21(3,4)5)14-18-9-7-11-23(13-18)29(26,27)15-17-8-6-10-19(22)12-17/h6,8,10,12,16,18H,7,9,11,13-15H2,1-5H3
InChIKeyHEROZQMFAWHEOR-UHFFFAOYSA-N
XLogP4.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate 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-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 56586751) is tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is CC(C)N(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-propan-2-ylcarbamate?
The InChIKey is HEROZQMFAWHEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN2O4S/c1-16(2)24(20(25)28-21(3,4)5)14-18-9-7-11-23(13-18)29(26,27)15-17-8-6-10-19(22)12-17/h6,8,10,12,16,18H,7,9,11,13-15H2,1-5H3.
What are the key properties of tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 428.57 g/mol, XLogP of 4.01, 6 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-propan-2-ylcarbamate is sourced from PubChem (CID 56586751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).