1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid

C24H35NO6 — CID 142089520

IUPAC1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESCC(C)CC(CC(=O)OC(C)(C)C)C(=O)N1CC(OCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C24H35NO6/c1-16(2)11-18(12-21(26)31-24(3,4)5)22(27)25-14-19(13-20(25)23(28)29)30-15-17-9-7-6-8-10-17/h6-10,16,18-20H,11-15H2,1-5H3,(H,28,29)
InChIKeyPPWGAKNBPVYSPT-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.65
Rot. Bonds9

About 1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid

1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (PubChem CID 142089520) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
PubChem CID142089520
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESCC(C)CC(CC(=O)OC(C)(C)C)C(=O)N1CC(OCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C24H35NO6/c1-16(2)11-18(12-21(26)31-24(3,4)5)22(27)25-14-19(13-20(25)23(28)29)30-15-17-9-7-6-8-10-17/h6-10,16,18-20H,11-15H2,1-5H3,(H,28,29)
InChIKeyPPWGAKNBPVYSPT-UHFFFAOYSA-N
XLogP3.65
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hexanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 59060100
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
CID 58212702
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 118243652
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
CID 57486688

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (CID 142089520) is 1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is CC(C)CC(CC(=O)OC(C)(C)C)C(=O)N1CC(OCc2ccccc2)CC1C(=O)O.
What is the InChIKey of 1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The InChIKey is PPWGAKNBPVYSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO6/c1-16(2)11-18(12-21(26)31-24(3,4)5)22(27)25-14-19(13-20(25)23(28)29)30-15-17-9-7-6-8-10-17/h6-10,16,18-20H,11-15H2,1-5H3,(H,28,29).
What are the key properties of 1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid has a molecular weight of 433.55 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142089520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).