1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid

C17H21NO4 — CID 119994934

IUPAC1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)C1OCCc2ccccc21
InChIInChI=1S/C17H21NO4/c19-15(18-17(16(20)21)9-4-1-5-10-17)14-13-7-3-2-6-12(13)8-11-22-14/h2-3,6-7,14H,1,4-5,8-11H2,(H,18,19)(H,20,21)
InChIKeyCAIBXTSGYAOXIU-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.20
Rot. Bonds3

About 1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid

1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 119994934) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID119994934
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)C1OCCc2ccccc21
InChIInChI=1S/C17H21NO4/c19-15(18-17(16(20)21)9-4-1-5-10-17)14-13-7-3-2-6-12(13)8-11-22-14/h2-3,6-7,14H,1,4-5,8-11H2,(H,18,19)(H,20,21)
InChIKeyCAIBXTSGYAOXIU-UHFFFAOYSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 119994997
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)cycloheptane-1-carboxylic acid
CID 66396084
N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119994996
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
(1R)-N-cyclohexyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7378858
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120541706
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 79213970
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 79425894
(1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714516
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 60983878

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid (CID 119994934) is 1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is CAIBXTSGYAOXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c19-15(18-17(16(20)21)9-4-1-5-10-17)14-13-7-3-2-6-12(13)8-11-22-14/h2-3,6-7,14H,1,4-5,8-11H2,(H,18,19)(H,20,21).
What are the key properties of 1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid?
1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119994934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).