tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate

C18H25F3N2O2S — CID 141487451

IUPACtert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c([C@@]2(C)NC(S)[C@](C)(F)C[C@@H]2F)c1
InChIInChI=1S/C18H25F3N2O2S/c1-16(2,3)25-15(24)22-10-6-7-12(19)11(8-10)18(5)13(20)9-17(4,21)14(26)23-18/h6-8,13-14,23,26H,9H2,1-5H3,(H,22,24)/t13-,14?,17+,18+/m0/s1
InChIKeyPTUZFKSPQRXDEV-DFKWNZJOSA-N
MW390.47 g/mol
LogP4.70
Rot. Bonds2

About tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate

tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate (PubChem CID 141487451) has the molecular formula C18H25F3N2O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate
PubChem CID141487451
Molecular FormulaC18H25F3N2O2S
Molecular Weight390.47 g/mol
Exact Mass390.16
IUPAC Nametert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)c([C@@]2(C)NC(S)[C@](C)(F)C[C@@H]2F)c1
InChIInChI=1S/C18H25F3N2O2S/c1-16(2,3)25-15(24)22-10-6-7-12(19)11(8-10)18(5)13(20)9-17(4,21)14(26)23-18/h6-8,13-14,23,26H,9H2,1-5H3,(H,22,24)/t13-,14?,17+,18+/m0/s1
InChIKeyPTUZFKSPQRXDEV-DFKWNZJOSA-N
XLogP4.70
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]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

tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
tert-butyl N-[3-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-fluorophenyl]carbamate
CID 178197079
tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate
CID 126591085
tert-butyl N-[1,1,1',1'-tetramethyl-5'-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3'-spirobi[2H-indene]-5-yl]carbamate
CID 153378805
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate
CID 67369231
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide
CID 86810523
[6-[2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-formyl-6-methyl-5H-imidazo[1,2-a]pyrazin-8-yl]carbamic acid
CID 88542048
tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3H-indole-1-carboxylate
CID 153489870
tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate
CID 87318776

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate (CID 141487451) is tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)c([C@@]2(C)NC(S)[C@](C)(F)C[C@@H]2F)c1.
What is the InChIKey of tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate?
The InChIKey is PTUZFKSPQRXDEV-DFKWNZJOSA-N. The full InChI is InChI=1S/C18H25F3N2O2S/c1-16(2,3)25-15(24)22-10-6-7-12(19)11(8-10)18(5)13(20)9-17(4,21)14(26)23-18/h6-8,13-14,23,26H,9H2,1-5H3,(H,22,24)/t13-,14?,17+,18+/m0/s1.
What are the key properties of tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate?
tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate has a molecular weight of 390.47 g/mol, XLogP of 4.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2R,3S,5R)-3,5-difluoro-2,5-dimethyl-6-sulfanylpiperidin-2-yl]-4-fluorophenyl]carbamate is sourced from PubChem (CID 141487451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).