4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid

C17H21NO5 — CID 120541706

IUPAC4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)C1OCCc2ccccc21
InChIInChI=1S/C17H21NO5/c19-15(14-13-4-2-1-3-12(13)5-8-23-14)18-11-17(16(20)21)6-9-22-10-7-17/h1-4,14H,5-11H2,(H,18,19)(H,20,21)
InChIKeyFKPNWRJMVMRCNA-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.30
Rot. Bonds4

About 4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid

4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid (PubChem CID 120541706) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid
PubChem CID120541706
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)C1OCCc2ccccc21
InChIInChI=1S/C17H21NO5/c19-15(14-13-4-2-1-3-12(13)5-8-23-14)18-11-17(16(20)21)6-9-22-10-7-17/h1-4,14H,5-11H2,(H,18,19)(H,20,21)
InChIKeyFKPNWRJMVMRCNA-UHFFFAOYSA-N
XLogP1.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 119994997
N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119994996
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
4-[[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542776
1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 119994934
N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 114383356
4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120542145
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
CID 124626878
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]benzoic acid
CID 119994931
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119041543
4-[[(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542491

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid (CID 120541706) is 4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)C1OCCc2ccccc21.
What is the InChIKey of 4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is FKPNWRJMVMRCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c19-15(14-13-4-2-1-3-12(13)5-8-23-14)18-11-17(16(20)21)6-9-22-10-7-17/h1-4,14H,5-11H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid?
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).