1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid

C18H26N2O4 — CID 122004989

IUPAC1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1CC(NC(=O)N1CCC(C(=O)O)C1)C(C)C
InChIInChI=1S/C18H26N2O4/c1-12(2)15(10-13-6-4-5-7-16(13)24-3)19-18(23)20-9-8-14(11-20)17(21)22/h4-7,12,14-15H,8-11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeySIOQECXRCMDABI-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.38
Rot. Bonds6

About 1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122004989) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122004989
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1CC(NC(=O)N1CCC(C(=O)O)C1)C(C)C
InChIInChI=1S/C18H26N2O4/c1-12(2)15(10-13-6-4-5-7-16(13)24-3)19-18(23)20-9-8-14(11-20)17(21)22/h4-7,12,14-15H,8-11H2,1-3H3,(H,19,23)(H,21,22)
InChIKeySIOQECXRCMDABI-UHFFFAOYSA-N
XLogP2.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]morpholine-4-carboxamide
CID 71864458
N-[(2S)-1-(2-methoxyphenyl)-3-methylbutan-2-yl]morpholine-4-carboxamide
CID 96525041
(3S)-1-N-[(2R)-1-(2-methoxyphenyl)propan-2-yl]pyrrolidine-1,3-dicarboxamide
CID 95579656
(2S)-2-(hydroxymethyl)-N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]pyrrolidine-1-carboxamide
CID 111631491
1-N-[1-(2-methoxyphenyl)propan-2-yl]piperidine-1,4-dicarboxamide
CID 56798078
1-[(3R)-4-(2-methoxyphenyl)-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 129414877
1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770838
1-[(1-methoxy-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004823
1-[[1-(2-methoxyphenyl)-3-methylbutyl]carbamoyl]piperidine-4-carboxylic acid
CID 122004761
1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122001887
N-[1-(2-methoxyphenyl)-3-methylbutan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119813108
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122004989) is 1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is COc1ccccc1CC(NC(=O)N1CCC(C(=O)O)C1)C(C)C.
What is the InChIKey of 1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SIOQECXRCMDABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12(2)15(10-13-6-4-5-7-16(13)24-3)19-18(23)20-9-8-14(11-20)17(21)22/h4-7,12,14-15H,8-11H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyphenyl)-3-methylbutan-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).