[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate

C16H21FN2O3 — CID 95560243

IUPAC[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1CCN(CCCC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O3/c1-18-16(21)22-14-8-10-19(11-14)9-2-3-15(20)12-4-6-13(17)7-5-12/h4-7,14H,2-3,8-11H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyIISFPHYBOMXAGZ-CQSZACIVSA-N
MW308.35 g/mol
LogP2.22
Rot. Bonds6

About [(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate

[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate (PubChem CID 95560243) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is [(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate
PubChem CID95560243
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate
SMILESCNC(=O)O[C@@H]1CCN(CCCC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O3/c1-18-16(21)22-14-8-10-19(11-14)9-2-3-15(20)12-4-6-13(17)7-5-12/h4-7,14H,2-3,8-11H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyIISFPHYBOMXAGZ-CQSZACIVSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate
CID 95560244
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one
CID 95560254
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate
CID 59878462
N-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 70605385
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-fluorophenyl)butan-1-one;hydron;dichloride
CID 91986243
4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 104967925
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]butan-1-one
CID 130184869
4-(2,4-dimethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 62330528
(4aS,8aS)-6-[4-(4-fluorophenyl)-4-oxobutyl]-2,3-dimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
CID 22815336

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate?
The IUPAC name of [(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate (CID 95560243) is [(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate.
What is the SMILES notation for [(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate?
The canonical SMILES for [(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate is CNC(=O)O[C@@H]1CCN(CCCC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate?
The InChIKey is IISFPHYBOMXAGZ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-18-16(21)22-14-8-10-19(11-14)9-2-3-15(20)12-4-6-13(17)7-5-12/h4-7,14H,2-3,8-11H2,1H3,(H,18,21)/t14-/m1/s1.
What are the key properties of [(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate?
[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate has a molecular weight of 308.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate is sourced from PubChem (CID 95560243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).