1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid

C14H21NO4 — CID 22064796

IUPAC1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)C(=O)N2CCCC2C(=O)O)CCCCC1
InChIInChI=1S/C14H21NO4/c1-14(7-3-2-4-8-14)11(16)12(17)15-9-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,18,19)
InChIKeyYHDHDWNTMCPMSE-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.60
Rot. Bonds3

About 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid

1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 22064796) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
PubChem CID22064796
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)C(=O)N2CCCC2C(=O)O)CCCCC1
InChIInChI=1S/C14H21NO4/c1-14(7-3-2-4-8-14)11(16)12(17)15-9-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,18,19)
InChIKeyYHDHDWNTMCPMSE-UHFFFAOYSA-N
XLogP1.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(1-methylcyclohexyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922600
1-(3-methylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 63141329
(2R)-1-(3-methylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 79034861
(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid
CID 141145573
1-(4-methylpiperidine-4-carbonyl)azepane-2-carboxylic acid
CID 64564458
(2S)-1-(2,2-dimethylcyclopropanecarbonyl)pyrrolidine-2-carboxylic acid
CID 107000362
1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 121479909
(2R)-1-[2-(1-aminocyclohexyl)acetyl]pyrrolidine-2-carboxylic acid
CID 64677043
(2R)-1-(2,2-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 107175429
(2S)-1-(2,2-dimethylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63218947
1-[(2S)-2-acetylpyrrolidin-1-yl]-2-(1-methoxycyclohexyl)ethane-1,2-dione
CID 59968446
1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid
CID 58958728

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid (CID 22064796) is 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid is CC1(C(=O)C(=O)N2CCCC2C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YHDHDWNTMCPMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(7-3-2-4-8-14)11(16)12(17)15-9-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,18,19).
What are the key properties of 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid?
1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22064796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).