1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid

C18H22FNO3 — CID 120691973

IUPAC1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCC1)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H22FNO3/c19-15-4-2-13(3-5-15)10-14-6-9-20(12-14)16(21)11-18(17(22)23)7-1-8-18/h2-5,14H,1,6-12H2,(H,22,23)
InChIKeyNTPHNIOUMZDDNB-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.86
Rot. Bonds5

About 1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid

1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid (PubChem CID 120691973) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
PubChem CID120691973
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCC1)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H22FNO3/c19-15-4-2-13(3-5-15)10-14-6-9-20(12-14)16(21)11-18(17(22)23)7-1-8-18/h2-5,14H,1,6-12H2,(H,22,23)
InChIKeyNTPHNIOUMZDDNB-UHFFFAOYSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1-aminocyclopropyl)-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 59084329
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 136526783
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
3-[(4-fluorophenyl)methyl]-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138996907
4-amino-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120592458
2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166616117
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119939285
3-(2-aminophenyl)-1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 120610859
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 119326399
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43590255
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 136518814

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid (CID 120691973) is 1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid is O=C(CC1(C(=O)O)CCC1)N1CCC(Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The InChIKey is NTPHNIOUMZDDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c19-15-4-2-13(3-5-15)10-14-6-9-20(12-14)16(21)11-18(17(22)23)7-1-8-18/h2-5,14H,1,6-12H2,(H,22,23).
What are the key properties of 1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid?
1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120691973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).