3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C18H25N3O4 — CID 122079804

IUPAC3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(NC(=O)N2CCC(C)(C(=O)O)C2)ccc1C(=O)NC(C)C
InChIInChI=1S/C18H25N3O4/c1-11(2)19-15(22)14-6-5-13(9-12(14)3)20-17(25)21-8-7-18(4,10-21)16(23)24/h5-6,9,11H,7-8,10H2,1-4H3,(H,19,22)(H,20,25)(H,23,24)
InChIKeyVGMQGTFPDVPXJF-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.46
Rot. Bonds4

About 3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122079804) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122079804
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(NC(=O)N2CCC(C)(C(=O)O)C2)ccc1C(=O)NC(C)C
InChIInChI=1S/C18H25N3O4/c1-11(2)19-15(22)14-6-5-13(9-12(14)3)20-17(25)21-8-7-18(4,10-21)16(23)24/h5-6,9,11H,7-8,10H2,1-4H3,(H,19,22)(H,20,25)(H,23,24)
InChIKeyVGMQGTFPDVPXJF-UHFFFAOYSA-N
XLogP2.46
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078854
1-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075361
3-methyl-1-[(4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 63137931
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
3-methyl-1-[(3-methyl-4-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077887
1-[(4-cyclopentyloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075770
3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076054
3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 139022286
3-methyl-1-[(1-methylindol-6-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122091024
1-[(2-methoxy-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093310

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122079804) is 3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is Cc1cc(NC(=O)N2CCC(C)(C(=O)O)C2)ccc1C(=O)NC(C)C.
What is the InChIKey of 3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VGMQGTFPDVPXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-11(2)19-15(22)14-6-5-13(9-12(14)3)20-17(25)21-8-7-18(4,10-21)16(23)24/h5-6,9,11H,7-8,10H2,1-4H3,(H,19,22)(H,20,25)(H,23,24).
What are the key properties of 3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122079804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).