methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

C12H13NO3 — CID 86713369

IUPACmethyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCOC(=O)c1c(N)ccc2c1OC[C@@H]1C[C@H]21
InChIInChI=1S/C12H13NO3/c1-15-12(14)10-9(13)3-2-7-8-4-6(8)5-16-11(7)10/h2-3,6,8H,4-5,13H2,1H3/t6-,8-/m0/s1
InChIKeyHQVWUGJCQQJEQP-XPUUQOCRSA-N
MW219.24 g/mol
LogP1.55
Rot. Bonds1

About methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (PubChem CID 86713369) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
PubChem CID86713369
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCOC(=O)c1c(N)ccc2c1OC[C@@H]1C[C@H]21
InChIInChI=1S/C12H13NO3/c1-15-12(14)10-9(13)3-2-7-8-4-6(8)5-16-11(7)10/h2-3,6,8H,4-5,13H2,1H3/t6-,8-/m0/s1
InChIKeyHQVWUGJCQQJEQP-XPUUQOCRSA-N
XLogP1.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The IUPAC name of methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (CID 86713369) is methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.
What is the SMILES notation for methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The canonical SMILES for methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is COC(=O)c1c(N)ccc2c1OC[C@@H]1C[C@H]21.
What is the InChIKey of methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The InChIKey is HQVWUGJCQQJEQP-XPUUQOCRSA-N. The full InChI is InChI=1S/C12H13NO3/c1-15-12(14)10-9(13)3-2-7-8-4-6(8)5-16-11(7)10/h2-3,6,8H,4-5,13H2,1H3/t6-,8-/m0/s1.
What are the key properties of methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 86713369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).