(2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C18H25NO5 — CID 75397200

IUPAC(2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCC(O)COC(C)C)CC2=O)cc1
InChIInChI=1S/C18H25NO5/c1-12(2)23-10-16(20)11-24-18(22)14-8-17(21)19(9-14)15-6-4-13(3)5-7-15/h4-7,12,14,16,20H,8-11H2,1-3H3
InChIKeyKTWLHQMEFAFLCM-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.68
Rot. Bonds7

About (2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 75397200) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID75397200
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCC(O)COC(C)C)CC2=O)cc1
InChIInChI=1S/C18H25NO5/c1-12(2)23-10-16(20)11-24-18(22)14-8-17(21)19(9-14)15-6-4-13(3)5-7-15/h4-7,12,14,16,20H,8-11H2,1-3H3
InChIKeyKTWLHQMEFAFLCM-UHFFFAOYSA-N
XLogP1.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524368
[2-oxo-2-(pentan-3-ylamino)ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871259
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803088
[2-(4-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126155499
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524567
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
(2-chlorophenyl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952072
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871381
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869
[2-(methylcarbamoylamino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524450
(3-fluoro-4-methoxyphenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55325705

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 75397200) is (2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2CC(C(=O)OCC(O)COC(C)C)CC2=O)cc1.
What is the InChIKey of (2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KTWLHQMEFAFLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-12(2)23-10-16(20)11-24-18(22)14-8-17(21)19(9-14)15-6-4-13(3)5-7-15/h4-7,12,14,16,20H,8-11H2,1-3H3.
What are the key properties of (2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-propan-2-yloxypropyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 75397200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).