3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid

C15H20N2O3 — CID 60922108

IUPAC3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCN1CCC(C(=O)NC(CC(=O)O)c2ccccc2)C1
InChIInChI=1S/C15H20N2O3/c1-17-8-7-12(10-17)15(20)16-13(9-14(18)19)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyBDJLFLBMHDCKOH-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.27
Rot. Bonds5

About 3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid

3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 60922108) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID60922108
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCN1CCC(C(=O)NC(CC(=O)O)c2ccccc2)C1
InChIInChI=1S/C15H20N2O3/c1-17-8-7-12(10-17)15(20)16-13(9-14(18)19)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyBDJLFLBMHDCKOH-UHFFFAOYSA-N
XLogP1.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-methyl-N-[(1S)-1-phenylpropyl]piperidine-3-carboxamide
CID 99970401
1-methyl-N-(1-phenylpropyl)piperidine-4-carboxamide
CID 50875269
N-benzhydryl-1-methylpiperidine-3-carboxamide
CID 132650365
3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 115965790
4-[(1-methyl-2-oxopiperidine-4-carbonyl)amino]-4-phenylbutanoic acid
CID 119201075
(3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 97211301
N-[(1S)-1-phenylbutyl]-1-sulfamoylpiperidine-4-carboxamide
CID 31977352
3-[(2-methyloxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 120512412
3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119136689
4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672295
3-[[2-(cyclopropylmethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61157097
tert-butyl 4-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 43017509

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid (CID 60922108) is 3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid is CN1CCC(C(=O)NC(CC(=O)O)c2ccccc2)C1.
What is the InChIKey of 3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is BDJLFLBMHDCKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-17-8-7-12(10-17)15(20)16-13(9-14(18)19)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid?
3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 60922108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).