1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid

C17H24N2O3 — CID 119907889

IUPAC1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccccc1CNC(=O)C(C)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H24N2O3/c1-12-5-3-4-6-15(12)11-18-16(20)13(2)19-9-7-14(8-10-19)17(21)22/h3-6,13-14H,7-11H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyKIOBVYACBYSEMA-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.80
Rot. Bonds5

About 1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid

1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid (PubChem CID 119907889) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid
PubChem CID119907889
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccccc1CNC(=O)C(C)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H24N2O3/c1-12-5-3-4-6-15(12)11-18-16(20)13(2)19-9-7-14(8-10-19)17(21)22/h3-6,13-14H,7-11H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyKIOBVYACBYSEMA-UHFFFAOYSA-N
XLogP1.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(benzylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906793
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(2-methylphenyl)methyl]propanamide
CID 120761633
(2S)-N-[(2-chlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)propanamide
CID 9444015
1-[1-(ethylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 43385831
1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904532
N-[(2-fluorophenyl)methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110899328
N-[(2-fluorophenyl)methyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111113698
4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5019663
1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-4-carboxylic acid
CID 43385844
1-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-N-phenylpiperidine-4-carboxamide
CID 9134673
1-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide
CID 9443521
(2S)-N-[(2-fluorophenyl)methyl]-2-[(3S)-3-phenylpyrrolidin-1-yl]propanamide
CID 100851383

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid (CID 119907889) is 1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid is Cc1ccccc1CNC(=O)C(C)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
The InChIKey is KIOBVYACBYSEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-5-3-4-6-15(12)11-18-16(20)13(2)19-9-7-14(8-10-19)17(21)22/h3-6,13-14H,7-11H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid?
1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119907889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).