[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate

C18H22FN3O4 — CID 154454349

IUPAC[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCc1cc(F)ccc1C1CC(OC(=O)[C@@H]2CCC(=O)N2)CCN1C(N)=O
InChIInChI=1S/C18H22FN3O4/c1-10-8-11(19)2-3-13(10)15-9-12(6-7-22(15)18(20)25)26-17(24)14-4-5-16(23)21-14/h2-3,8,12,14-15H,4-7,9H2,1H3,(H2,20,25)(H,21,23)/t12?,14-,15?/m0/s1
InChIKeyBDBMNCOSUAQPDN-BLZCZZARSA-N
MW363.39 g/mol
LogP1.54
Rot. Bonds3

About [1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate

[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 154454349) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is [1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID154454349
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCc1cc(F)ccc1C1CC(OC(=O)[C@@H]2CCC(=O)N2)CCN1C(N)=O
InChIInChI=1S/C18H22FN3O4/c1-10-8-11(19)2-3-13(10)15-9-12(6-7-22(15)18(20)25)26-17(24)14-4-5-16(23)21-14/h2-3,8,12,14-15H,4-7,9H2,1H3,(H2,20,25)(H,21,23)/t12?,14-,15?/m0/s1
InChIKeyBDBMNCOSUAQPDN-BLZCZZARSA-N
XLogP1.54
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,4S)-1-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] 5-oxopyrrolidine-2-carboxylate
CID 24771587
ethyl N-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 142832633
2-(4-fluoro-2-methylphenyl)-4-morpholin-4-ylpiperidine-1-carboxamide
CID 142832547
2-(4-fluoro-2-methylphenyl)-4-[[(3S)-3-hydroxybutanoyl]amino]piperidine-1-carboxamide
CID 69462337
(2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 68878667
(2R,4S)-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 68878588
[(1S,5S)-3,3,5-trimethylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 23623629
[(2R,4S)-1-[[3-(3,5-difluorophenyl)-2-methylpropyl]carbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-(2-hydroxyethyl)carbamate
CID 140513976
(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid
CID 21029362
(2R)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-oxopiperidine-1-carboxamide
CID 150459355
[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] N-ethylcarbamate
CID 24771481
[(E)-but-2-en-2-yl] (2R)-2-(4-fluoro-2-methylphenyl)-4-oxopiperidine-1-carboxylate
CID 70812013

Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate (CID 154454349) is [1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate is Cc1cc(F)ccc1C1CC(OC(=O)[C@@H]2CCC(=O)N2)CCN1C(N)=O.
What is the InChIKey of [1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is BDBMNCOSUAQPDN-BLZCZZARSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-10-8-11(19)2-3-13(10)15-9-12(6-7-22(15)18(20)25)26-17(24)14-4-5-16(23)21-14/h2-3,8,12,14-15H,4-7,9H2,1H3,(H2,20,25)(H,21,23)/t12?,14-,15?/m0/s1.
What are the key properties of [1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate?
[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 363.39 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 154454349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).