tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane

C41H53F2N3O6 — CID 167674183

IUPACtert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane
SMILESC.CC(C)(C)OC(=O)N1CCC(=O)CC1.COc1ccc(CNc2ccc(F)cc2C(C)=O)cc1.O=C1CC2(CCNCC2)Cc2ccc(F)cc21
InChIInChI=1S/C16H16FNO2.C14H16FNO.C10H17NO3.CH4/c1-11(19)15-9-13(17)5-8-16(15)18-10-12-3-6-14(20-2)7-4-12;15-11-2-1-10-8-14(3-5-16-6-4-14)9-13(17)12(10)7-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;/h3-9,18H,10H2,1-2H3;1-2,7,16H,3-6,8-9H2;4-7H2,1-3H3;1H4
InChIKeyUOONOCZFFIRTAK-UHFFFAOYSA-N
MW721.89 g/mol
LogP8.20
Rot. Bonds5

About tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane

tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane (PubChem CID 167674183) has the molecular formula C41H53F2N3O6 and a molecular weight of 721.89 g/mol. Its IUPAC name is tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane.

Molecular Properties

Compound Nametert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane
PubChem CID167674183
Molecular FormulaC41H53F2N3O6
Molecular Weight721.89 g/mol
Exact Mass721.39
IUPAC Nametert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane
SMILESC.CC(C)(C)OC(=O)N1CCC(=O)CC1.COc1ccc(CNc2ccc(F)cc2C(C)=O)cc1.O=C1CC2(CCNCC2)Cc2ccc(F)cc21
InChIInChI=1S/C16H16FNO2.C14H16FNO.C10H17NO3.CH4/c1-11(19)15-9-13(17)5-8-16(15)18-10-12-3-6-14(20-2)7-4-12;15-11-2-1-10-8-14(3-5-16-6-4-14)9-13(17)12(10)7-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;/h3-9,18H,10H2,1-2H3;1-2,7,16H,3-6,8-9H2;4-7H2,1-3H3;1H4
InChIKeyUOONOCZFFIRTAK-UHFFFAOYSA-N
XLogP8.20
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-amino-5-fluorophenyl)ethanone;1-bromopropane;tert-butyl 4-oxopiperidine-1-carboxylate;6-fluoro-1-propylspiro[3H-quinoline-2,4'-piperidine]-4-one;methane
CID 167573528
tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate
CID 155573898
magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide
CID 158023069
methyl 2-fluoro-5-[[(6-fluoro-4-oxospiro[1,3-dihydronaphthalene-2,4'-piperidine]-1'-carbonyl)amino]methyl]benzoate
CID 167612068
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1,2,8-triazaspiro[4.5]decane-8-carboxylate
CID 91269871
tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379692
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
tert-butyl 7-fluorospiro[2,4-dihydro-1H-quinoline-3,4'-piperidine]-1'-carboxylate
CID 66570818
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
tert-butyl 6-[(4-methoxyphenyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397872
tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710663
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane?
The IUPAC name of tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane (CID 167674183) is tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane.
What is the SMILES notation for tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane?
The canonical SMILES for tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane is C.CC(C)(C)OC(=O)N1CCC(=O)CC1.COc1ccc(CNc2ccc(F)cc2C(C)=O)cc1.O=C1CC2(CCNCC2)Cc2ccc(F)cc21.
What is the InChIKey of tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane?
The InChIKey is UOONOCZFFIRTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2.C14H16FNO.C10H17NO3.CH4/c1-11(19)15-9-13(17)5-8-16(15)18-10-12-3-6-14(20-2)7-4-12;15-11-2-1-10-8-14(3-5-16-6-4-14)9-13(17)12(10)7-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;/h3-9,18H,10H2,1-2H3;1-2,7,16H,3-6,8-9H2;4-7H2,1-3H3;1H4.
What are the key properties of tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane?
tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane has a molecular weight of 721.89 g/mol, XLogP of 8.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxopiperidine-1-carboxylate;1-[5-fluoro-2-[(4-methoxyphenyl)methylamino]phenyl]ethanone;7-fluorospiro[2,4-dihydronaphthalene-3,4'-piperidine]-1-one;methane is sourced from PubChem (CID 167674183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).