3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

C17H25N3O3 — CID 122011901

IUPAC3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCCNc1ccc(CNC(=O)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C17H25N3O3/c1-3-9-18-14-6-4-13(5-7-14)11-19-16(23)20-10-8-17(2,12-20)15(21)22/h4-7,18H,3,8-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyHFATYFDWTCIPAP-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.51
Rot. Bonds6

About 3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122011901) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122011901
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCCNc1ccc(CNC(=O)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C17H25N3O3/c1-3-9-18-14-6-4-13(5-7-14)11-19-16(23)20-10-8-17(2,12-20)15(21)22/h4-7,18H,3,8-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyHFATYFDWTCIPAP-UHFFFAOYSA-N
XLogP2.51
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122007027
3-methyl-1-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136006
(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681968
1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017256
3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079106
1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010820
(3R)-3-methyl-3-N-[(4-methylphenyl)methyl]-1-N-propylpiperidine-1,3-dicarboxamide
CID 95088017
1-N,3-N-dibenzyl-3-methylpiperidine-1,3-dicarboxamide
CID 53117404
3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001351
3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009779

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122011901) is 3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is CCCNc1ccc(CNC(=O)N2CCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HFATYFDWTCIPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-9-18-14-6-4-13(5-7-14)11-19-16(23)20-10-8-17(2,12-20)15(21)22/h4-7,18H,3,8-12H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 319.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122011901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).