methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate

C12H11F2NO3 — CID 86713303

IUPACmethyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate
SMILESCOC(=O)c1c(N)ccc2c1OCC1C2C1(F)F
InChIInChI=1S/C12H11F2NO3/c1-17-11(16)8-7(15)3-2-5-9-6(12(9,13)14)4-18-10(5)8/h2-3,6,9H,4,15H2,1H3
InChIKeyUESRLRNSVZAKMF-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.80
Rot. Bonds1

About methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate

methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate (PubChem CID 86713303) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate
PubChem CID86713303
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Namemethyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate
SMILESCOC(=O)c1c(N)ccc2c1OCC1C2C1(F)F
InChIInChI=1S/C12H11F2NO3/c1-17-11(16)8-7(15)3-2-5-9-6(12(9,13)14)4-18-10(5)8/h2-3,6,9H,4,15H2,1H3
InChIKeyUESRLRNSVZAKMF-UHFFFAOYSA-N
XLogP1.80
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1aS,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 124582850
methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 86713369
methyl 5-amino-1,1-dibromo-7-fluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate
CID 90152035
3,6-diamino-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 55296349
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
methyl 6-amino-2-fluoro-3-hydroxybenzoate
CID 84769545
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 141404727
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 11521576
methyl 6-amino-2,3-dichlorobenzoate;hydrochloride
CID 70564288

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate?
The IUPAC name of methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate (CID 86713303) is methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate?
The canonical SMILES for methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate is COC(=O)c1c(N)ccc2c1OCC1C2C1(F)F.
What is the InChIKey of methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate?
The InChIKey is UESRLRNSVZAKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-17-11(16)8-7(15)3-2-5-9-6(12(9,13)14)4-18-10(5)8/h2-3,6,9H,4,15H2,1H3.
What are the key properties of methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate?
methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate has a molecular weight of 255.22 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1,1-difluoro-2,7b-dihydro-1aH-cyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 86713303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).