1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid

C13H23NO3 — CID 102787227

IUPAC1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCOC1CCC(N2CCC(C)C2C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-9-7-8-14(12(9)13(15)16)10-3-5-11(17-2)6-4-10/h9-12H,3-8H2,1-2H3,(H,15,16)
InChIKeyXKYXSWPBQIYJJJ-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.74
Rot. Bonds3

About 1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid

1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102787227) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102787227
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCOC1CCC(N2CCC(C)C2C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-9-7-8-14(12(9)13(15)16)10-3-5-11(17-2)6-4-10/h9-12H,3-8H2,1-2H3,(H,15,16)
InChIKeyXKYXSWPBQIYJJJ-UHFFFAOYSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethoxycyclobutyl)-3-methylpyrrolidine-2-carboxylic acid
CID 106824464
1-(4,4-dimethylcyclohexyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102786617
1-(3-methoxycyclohexyl)-3-methylpiperidine-2-carboxylic acid
CID 107072534
3-methyl-1-(3,3,5,5-tetramethylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 102786262
3-methyl-1-(3-propan-2-ylcyclobutyl)pyrrolidine-2-carboxylic acid
CID 103565254
1-(4-methoxypiperidine-1-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107071317
1-[(3-methoxycyclobutyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 114120288
(1R,2R,4S)-4-methoxy-2-methylcyclohexane-1-carboxylic acid
CID 125470813
1-cyclopropyl-2-methylpyrrolidine-3-carboxylic acid
CID 83816133
1-(2-ethylcyclopentyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102786918
1-cyclohex-2-en-1-yl-3-methylpyrrolidine-2-carboxylic acid
CID 102786013
3-methyl-1-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-2-carboxylic acid
CID 102785778

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102787227) is 1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid is COC1CCC(N2CCC(C)C2C(=O)O)CC1.
What is the InChIKey of 1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is XKYXSWPBQIYJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9-7-8-14(12(9)13(15)16)10-3-5-11(17-2)6-4-10/h9-12H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycyclohexyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102787227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).