tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate

C18H27FN2O4S — CID 97166871

IUPACtert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
SMILESCN([C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H27FN2O4S/c1-18(2,3)25-17(22)21-11-5-6-16(12-21)20(4)26(23,24)13-14-7-9-15(19)10-8-14/h7-10,16H,5-6,11-13H2,1-4H3/t16-/m0/s1
InChIKeyBHUVJOQMKWELBR-INIZCTEOSA-N
MW386.49 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate (PubChem CID 97166871) has the molecular formula C18H27FN2O4S and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
PubChem CID97166871
Molecular FormulaC18H27FN2O4S
Molecular Weight386.49 g/mol
Exact Mass386.17
IUPAC Nametert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
SMILESCN([C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C18H27FN2O4S/c1-18(2,3)25-17(22)21-11-5-6-16(12-21)20(4)26(23,24)13-14-7-9-15(19)10-8-14/h7-10,16H,5-6,11-13H2,1-4H3/t16-/m0/s1
InChIKeyBHUVJOQMKWELBR-INIZCTEOSA-N
XLogP2.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate 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

tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171780
tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71646987
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040
tert-butyl 3-[ethyl-[(4-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 71635208
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97168234
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid
CID 68880080
tert-butyl 3-[1-ethylsulfonylpropan-2-yl(methyl)amino]piperidine-1-carboxylate
CID 167963679
tert-butyl 3-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate
CID 155390564

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate (CID 97166871) is tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate is CN([C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate?
The InChIKey is BHUVJOQMKWELBR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27FN2O4S/c1-18(2,3)25-17(22)21-11-5-6-16(12-21)20(4)26(23,24)13-14-7-9-15(19)10-8-14/h7-10,16H,5-6,11-13H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 97166871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).