(3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C18H29NO5 — CID 120626555

IUPAC(3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCC(OC1CCCCC1)C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H29NO5/c1-2-15(24-14-6-4-3-5-7-14)16(20)19-10-13-11-23-9-8-18(13,12-19)17(21)22/h13-15H,2-12H2,1H3,(H,21,22)/t13-,15?,18+/m0/s1
InChIKeyDFJFDCGMUDSNHW-PLXAZLAVSA-N
MW339.43 g/mol
LogP2.06
Rot. Bonds5

About (3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120626555) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is (3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120626555
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name(3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCC(OC1CCCCC1)C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H29NO5/c1-2-15(24-14-6-4-3-5-7-14)16(20)19-10-13-11-23-9-8-18(13,12-19)17(21)22/h13-15H,2-12H2,1H3,(H,21,22)/t13-,15?,18+/m0/s1
InChIKeyDFJFDCGMUDSNHW-PLXAZLAVSA-N
XLogP2.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,7aS)-2-[2-(cyclohexylmethyl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627231
(3aS,7aS)-2-(2-cyclopentyloxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627074
(3aS,7aS)-2-[2-(2-methylphenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628536
(3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628321
(3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626548
(3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120690422
(3aS,7aS)-2-(2-cyclopentyl-2-methylpropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628487
(3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629122
(3aS,7aS)-2-(2-but-3-enoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628703
(3aS,7aS)-2-(2-ethylsulfonylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628878
4-(2-cyclopentyloxybutanoyl)morpholine-2-carboxylic acid
CID 119239391
(2S)-4-[(2S)-2-cyclohexyloxybutanoyl]morpholine-2-carboxylic acid
CID 125118721

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120626555) is (3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CCC(OC1CCCCC1)C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is DFJFDCGMUDSNHW-PLXAZLAVSA-N. The full InChI is InChI=1S/C18H29NO5/c1-2-15(24-14-6-4-3-5-7-14)16(20)19-10-13-11-23-9-8-18(13,12-19)17(21)22/h13-15H,2-12H2,1H3,(H,21,22)/t13-,15?,18+/m0/s1.
What are the key properties of (3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 339.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120626555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).