1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one

C21H30FNO3 — CID 59951846

IUPAC1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one
SMILESCC[C@@H](c1cccc(F)c1)N1CCCC(CCCC2(C)OCCO2)C1=O
InChIInChI=1S/C21H30FNO3/c1-3-19(17-7-4-10-18(22)15-17)23-12-6-9-16(20(23)24)8-5-11-21(2)25-13-14-26-21/h4,7,10,15-16,19H,3,5-6,8-9,11-14H2,1-2H3/t16?,19-/m0/s1
InChIKeyWYWCWTLITJMRHP-CVMIBEPCSA-N
MW363.47 g/mol
LogP4.45
Rot. Bonds7

About 1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one

1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one (PubChem CID 59951846) has the molecular formula C21H30FNO3 and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one
PubChem CID59951846
Molecular FormulaC21H30FNO3
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Name1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one
SMILESCC[C@@H](c1cccc(F)c1)N1CCCC(CCCC2(C)OCCO2)C1=O
InChIInChI=1S/C21H30FNO3/c1-3-19(17-7-4-10-18(22)15-17)23-12-6-9-16(20(23)24)8-5-11-21(2)25-13-14-26-21/h4,7,10,15-16,19H,3,5-6,8-9,11-14H2,1-2H3/t16?,19-/m0/s1
InChIKeyWYWCWTLITJMRHP-CVMIBEPCSA-N
XLogP4.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-(2-Phenylbutanoyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 2970422
(R)-1-(7-(2-fluorobenzyl)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pent-4-en-1-one
CID 122361311
Ethyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-difluoro-3-(4-iodophenyl)propanoate
CID 164675223
2-(1,4-dioxaspiro[4.5]dec-6-yl)-N-(1-phenylethyl)acetamide
CID 86002440
3-[3,5-Bis(trifluoromethyl)phenyl]-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)piperidin-2-one
CID 9914854
3(S)-(3-Fluorophenyl)-3-(3-[3-(2-methyl-[1,3]dioxolan-2-yl)-propyl]-2-oxo-pyrrolidin-1-yl)-propionic acid ethyl ester
CID 15453760
3(S)-(3-Fluorophenyl)-3-[2-oxo-3-(4-oxo-pentyl)-pyrrolidin-1-yl]-propionic acid ethyl ester
CID 15453761
1-Cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
CID 17785633
(5S)-1-cyclohexyl-5-(3,4-difluorophenyl)-5-(1,3-dioxolan-2-ylmethyl)piperidin-2-one
CID 56986519
Ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)pyrrolidin-1-yl]propanoate
CID 57176154
Ethyl 3-(3-fluorophenyl)-3-[2-oxo-3-(4-oxopentyl)piperidin-1-yl]propanoate
CID 57199242
(7-Benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 59769356

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one?
The IUPAC name of 1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one (CID 59951846) is 1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one.
What is the SMILES notation for 1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one?
The canonical SMILES for 1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one is CC[C@@H](c1cccc(F)c1)N1CCCC(CCCC2(C)OCCO2)C1=O.
What is the InChIKey of 1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one?
The InChIKey is WYWCWTLITJMRHP-CVMIBEPCSA-N. The full InChI is InChI=1S/C21H30FNO3/c1-3-19(17-7-4-10-18(22)15-17)23-12-6-9-16(20(23)24)8-5-11-21(2)25-13-14-26-21/h4,7,10,15-16,19H,3,5-6,8-9,11-14H2,1-2H3/t16?,19-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one?
1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one has a molecular weight of 363.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-2-one is sourced from PubChem (CID 59951846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).