3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid

C21H21NO5 — CID 166262470

IUPAC3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)NC1CC2(CCOC2)Oc2ccccc21
InChIInChI=1S/C21H21NO5/c23-19(11-14-4-3-5-15(10-14)20(24)25)22-17-12-21(8-9-26-13-21)27-18-7-2-1-6-16(17)18/h1-7,10,17H,8-9,11-13H2,(H,22,23)(H,24,25)
InChIKeyVHIUPPFXCZMZBG-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.73
Rot. Bonds4

About 3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid

3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid (PubChem CID 166262470) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid
PubChem CID166262470
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)NC1CC2(CCOC2)Oc2ccccc21
InChIInChI=1S/C21H21NO5/c23-19(11-14-4-3-5-15(10-14)20(24)25)22-17-12-21(8-9-26-13-21)27-18-7-2-1-6-16(17)18/h1-7,10,17H,8-9,11-13H2,(H,22,23)(H,24,25)
InChIKeyVHIUPPFXCZMZBG-UHFFFAOYSA-N
XLogP2.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide
CID 110213487
2-hydroxy-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylacetamide
CID 86285388
2-hydroxy-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 99974584
2-phenyl-N-(1'-pyrimidin-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 155865896
2-(4-ethylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133224868
2-(3-oxomorpholin-4-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 124889807
2-(2-oxopyrrolidin-1-yl)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 99626194
3-(3-chloro-1,2-oxazol-5-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide
CID 110213401
3-amino-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylbenzamide;hydrochloride
CID 119815673
2-(2,4-dioxopyrimidin-1-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylacetamide
CID 110213408
3-amino-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylpropanamide;hydrochloride
CID 119341948
1-[(3-methylsulfonylbenzoyl)amino]-3-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylurea
CID 166340557

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid?
The IUPAC name of 3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid (CID 166262470) is 3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid?
The canonical SMILES for 3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid is O=C(Cc1cccc(C(=O)O)c1)NC1CC2(CCOC2)Oc2ccccc21.
What is the InChIKey of 3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid?
The InChIKey is VHIUPPFXCZMZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c23-19(11-14-4-3-5-15(10-14)20(24)25)22-17-12-21(8-9-26-13-21)27-18-7-2-1-6-16(17)18/h1-7,10,17H,8-9,11-13H2,(H,22,23)(H,24,25).
What are the key properties of 3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid?
3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid has a molecular weight of 367.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid is sourced from PubChem (CID 166262470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).