methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate

C14H15NO5 — CID 102499629

IUPACmethyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2ccc(OC[C@H](C)N)cc2oc1=O
InChIInChI=1S/C14H15NO5/c1-8(15)7-19-10-4-3-9-5-11(13(16)18-2)14(17)20-12(9)6-10/h3-6,8H,7,15H2,1-2H3/t8-/m0/s1
InChIKeyFHBCMVORQAOYNK-QMMMGPOBSA-N
MW277.28 g/mol
LogP1.31
Rot. Bonds4

About methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate

methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate (PubChem CID 102499629) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate
PubChem CID102499629
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namemethyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2ccc(OC[C@H](C)N)cc2oc1=O
InChIInChI=1S/C14H15NO5/c1-8(15)7-19-10-4-3-9-5-11(13(16)18-2)14(17)20-12(9)6-10/h3-6,8H,7,15H2,1-2H3/t8-/m0/s1
InChIKeyFHBCMVORQAOYNK-QMMMGPOBSA-N
XLogP1.31
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

5,7-Dimethoxycoumarin
CID 2775
Methylumbelliferone
CID 10748
7-Ethoxycoumarin
CID 35703
5-Geranyloxy-7-methoxycoumarin
CID 6441377
7-Prenyloxycoumarin
CID 320362
7-Acetoxycoumarin
CID 928228
3-Cyano-7-ethoxycoumarin
CID 164045
2H-1-Benzopyran-2-one, 7-butoxy-
CID 156219
7-Methoxy-5-Prenyloxycoumarin
CID 15108314
Ethyl 7-methoxy-2-oxo-2H-1-benzopyran-3-carboxylate
CID 914298
3-Carbethoxyumbeliferone
CID 5289613
7-Allyloxycoumarin
CID 327169

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate?
The IUPAC name of methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate (CID 102499629) is methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate.
What is the SMILES notation for methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate?
The canonical SMILES for methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate is COC(=O)c1cc2ccc(OC[C@H](C)N)cc2oc1=O.
What is the InChIKey of methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate?
The InChIKey is FHBCMVORQAOYNK-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8(15)7-19-10-4-3-9-5-11(13(16)18-2)14(17)20-12(9)6-10/h3-6,8H,7,15H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate?
methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S)-2-aminopropoxy]-2-oxochromene-3-carboxylate is sourced from PubChem (CID 102499629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).