tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate

C19H26FNO4S — CID 174447114

IUPACtert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)CC=Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H26FNO4S/c1-19(2,3)25-18(22)21-12-10-17(11-13-21)26(23,24)14-4-5-15-6-8-16(20)9-7-15/h4-9,17H,10-14H2,1-3H3
InChIKeyIEIUKEDQRYHYMG-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate (PubChem CID 174447114) has the molecular formula C19H26FNO4S and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate
PubChem CID174447114
Molecular FormulaC19H26FNO4S
Molecular Weight383.49 g/mol
Exact Mass383.16
IUPAC Nametert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)CC=Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H26FNO4S/c1-19(2,3)25-18(22)21-12-10-17(11-13-21)26(23,24)14-4-5-15-6-8-16(20)9-7-15/h4-9,17H,10-14H2,1-3H3
InChIKeyIEIUKEDQRYHYMG-UHFFFAOYSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzylsulfonyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 1094083
3-(Benzylsulfonyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 6488979
1-{4-[(Benzylsulfonyl)methyl]-4-hydroxypiperidino}-3-methyl-1-butanone
CID 1474746
1-[3-(Benzylsulfonyl)propanoyl]-3-methylpiperidine
CID 2975730
1-t-Butoxycarbonyl-4-phenyl-4-[3,5-bis(trifluoromethyl)benzylsulphinylmethyl]piperidine
CID 22922305
1t-Butoxycarbonyl-4-phenyl-4-[3,5-bis(trifluoromethyl) benzylsulphonyl methyl]piperidine
CID 22922306
Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate
CID 51051547
1-{4-[(Benzylsulfonyl)methyl]-4-hydroxypiperidino}-2,2-dimethyl-1-propanone
CID 3598781
(1,1-Dioxothiolan-3-yl)-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]methanone
CID 56816036
Ethyl 7-phenyl-1,4-thiazepane-4-carboxylate 1,1-dioxide
CID 121021516
tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate
CID 139044803
Tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate
CID 164671381

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate (CID 174447114) is tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)CC=Cc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate?
The InChIKey is IEIUKEDQRYHYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO4S/c1-19(2,3)25-18(22)21-12-10-17(11-13-21)26(23,24)14-4-5-15-6-8-16(20)9-7-15/h4-9,17H,10-14H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-fluorophenyl)prop-2-enylsulfonyl]piperidine-1-carboxylate is sourced from PubChem (CID 174447114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).