(3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H29NO3 — CID 120681090

IUPAC(3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC1CCCCC1OCCN1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H29NO3/c1-13-5-2-3-7-15(13)21-10-9-18-11-14-6-4-8-17(14,12-18)16(19)20/h13-15H,2-12H2,1H3,(H,19,20)/t13?,14-,15?,17+/m0/s1
InChIKeyRKTIKOFVVWUVDG-KXJMLMMSSA-N
MW295.42 g/mol
LogP2.77
Rot. Bonds5

About (3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120681090) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120681090
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC1CCCCC1OCCN1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H29NO3/c1-13-5-2-3-7-15(13)21-10-9-18-11-14-6-4-8-17(14,12-18)16(19)20/h13-15H,2-12H2,1H3,(H,19,20)/t13?,14-,15?,17+/m0/s1
InChIKeyRKTIKOFVVWUVDG-KXJMLMMSSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045067
(3aS,6aR)-2-(3,3-dimethylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045045
(3aS,6aR)-2-(3-propan-2-yloxypropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679907
(3aS,6aR)-2-(cyclopentylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680123
(3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680983
(3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680654
(3aS,6aR)-2-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680249
(3aS,6aR)-2-[2-(cyclooctylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680563
(3aS,6aR)-2-[2-(4-chlorophenyl)sulfanylethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679931
(3aS,6aR)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679946
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
(3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681380

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120681090) is (3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC1CCCCC1OCCN1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is RKTIKOFVVWUVDG-KXJMLMMSSA-N. The full InChI is InChI=1S/C17H29NO3/c1-13-5-2-3-7-15(13)21-10-9-18-11-14-6-4-8-17(14,12-18)16(19)20/h13-15H,2-12H2,1H3,(H,19,20)/t13?,14-,15?,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 295.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120681090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).