1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid

C13H22N2O5 — CID 62359093

IUPAC1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NC2CCCCC2O)C1
InChIInChI=1S/C13H22N2O5/c1-20-8-6-10(12(17)18)15(7-8)13(19)14-9-4-2-3-5-11(9)16/h8-11,16H,2-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyOITKENWPKDWCSA-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.17
Rot. Bonds3

About 1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 62359093) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID62359093
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NC2CCCCC2O)C1
InChIInChI=1S/C13H22N2O5/c1-20-8-6-10(12(17)18)15(7-8)13(19)14-9-4-2-3-5-11(9)16/h8-11,16H,2-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyOITKENWPKDWCSA-UHFFFAOYSA-N
XLogP0.17
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-[(cyclohexylamino)carbonyl]-4-hydroxy-2-pyrrolidinecarboxylate
CID 3296025
4-Methoxy-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61183616
4-Methoxy-1-(3,3,3-trifluoropropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63227410
(2S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63832474
4-Hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63834425
4-Methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63834597
(2S,4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63841861
(2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64714312
(2R,4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78999355
(2S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 105918829
(2S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 105918889
1-[2-(2,2-Difluoroethoxy)ethylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 105918895

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 62359093) is 1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)NC2CCCCC2O)C1.
What is the InChIKey of 1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is OITKENWPKDWCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-20-8-6-10(12(17)18)15(7-8)13(19)14-9-4-2-3-5-11(9)16/h8-11,16H,2-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxycyclohexyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 62359093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).