2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid

C17H19NO4 — CID 171985729

IUPAC2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid
SMILESO=C(O)CN/C=C1/C(=O)c2ccccc2OC12CCCCC2
InChIInChI=1S/C17H19NO4/c19-15(20)11-18-10-13-16(21)12-6-2-3-7-14(12)22-17(13)8-4-1-5-9-17/h2-3,6-7,10,18H,1,4-5,8-9,11H2,(H,19,20)/b13-10-
InChIKeyTUBROUUOAMSEJV-RAXLEYEMSA-N
MW301.34 g/mol
LogP2.52
Rot. Bonds3

About 2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid

2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid (PubChem CID 171985729) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid
PubChem CID171985729
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid
SMILESO=C(O)CN/C=C1/C(=O)c2ccccc2OC12CCCCC2
InChIInChI=1S/C17H19NO4/c19-15(20)11-18-10-13-16(21)12-6-2-3-7-14(12)22-17(13)8-4-1-5-9-17/h2-3,6-7,10,18H,1,4-5,8-9,11H2,(H,19,20)/b13-10-
InChIKeyTUBROUUOAMSEJV-RAXLEYEMSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid
CID 91943133
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
1',1'-bis(hydroxymethyl)spiro[2,4-benzodioxepine-3,4'-cyclohexane]-1,5-dione
CID 171775217
2-[(1-phenylcyclohexyl)amino]acetic acid;hydrochloride
CID 175015594
spiro[chromeno[3,4-d]pyrimidine-5,1'-cyclohexane]-3-amine
CID 58233735
1-(hydroxymethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]cyclohexane-1-carboxamide
CID 143504731
2-methylspiro[chromeno[4,3-c]pyrazole-4,1'-cyclohexane]
CID 58551045
2-[(3-oxo-1-benzofuran-2-yl)amino]acetic acid
CID 162972312
2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 121218657
3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one
CID 11140652

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid (CID 171985729) is 2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid is O=C(O)CN/C=C1/C(=O)c2ccccc2OC12CCCCC2.
What is the InChIKey of 2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid?
The InChIKey is TUBROUUOAMSEJV-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H19NO4/c19-15(20)11-18-10-13-16(21)12-6-2-3-7-14(12)22-17(13)8-4-1-5-9-17/h2-3,6-7,10,18H,1,4-5,8-9,11H2,(H,19,20)/b13-10-.
What are the key properties of 2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid?
2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid has a molecular weight of 301.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid is sourced from PubChem (CID 171985729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).