1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C18H25N3O4 — CID 122079908

IUPAC1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C18H25N3O4/c1-17(2,3)20-14(22)12-7-5-6-8-13(12)19-16(25)21-10-9-18(4,11-21)15(23)24/h5-8H,9-11H2,1-4H3,(H,19,25)(H,20,22)(H,23,24)
InChIKeyHPPXHZIJIGKIJV-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.54
Rot. Bonds3

About 1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122079908) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122079908
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C18H25N3O4/c1-17(2,3)20-14(22)12-7-5-6-8-13(12)19-16(25)21-10-9-18(4,11-21)15(23)24/h5-8H,9-11H2,1-4H3,(H,19,25)(H,20,22)(H,23,24)
InChIKeyHPPXHZIJIGKIJV-UHFFFAOYSA-N
XLogP2.54
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075361
1-[[2-(tert-butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079995
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073838
3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076054
3-methyl-1-[(2-thiophen-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075136
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075784
1-[[2-chloro-3-(difluoromethyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089782
1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088004
1-[(2-methoxyphenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123407

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122079908) is 1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC(C)(C)NC(=O)c1ccccc1NC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HPPXHZIJIGKIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-17(2,3)20-14(22)12-7-5-6-8-13(12)19-16(25)21-10-9-18(4,11-21)15(23)24/h5-8H,9-11H2,1-4H3,(H,19,25)(H,20,22)(H,23,24).
What are the key properties of 1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122079908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).