ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate

C13H15NO2 — CID 134892857

IUPACethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate
SMILESCCOC(=O)N1C=CC=C[C@H]2C=CC=C[C@@H]21
InChIInChI=1S/C13H15NO2/c1-2-16-13(15)14-10-6-5-8-11-7-3-4-9-12(11)14/h3-12H,2H2,1H3/t11-,12+/m1/s1
InChIKeyQSLIIZDYRVPJNW-NEPJUHHUSA-N
MW217.27 g/mol
LogP2.64
Rot. Bonds1

About ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate

ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate (PubChem CID 134892857) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate
PubChem CID134892857
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate
SMILESCCOC(=O)N1C=CC=C[C@H]2C=CC=C[C@@H]21
InChIInChI=1S/C13H15NO2/c1-2-16-13(15)14-10-6-5-8-11-7-3-4-9-12(11)14/h3-12H,2H2,1H3/t11-,12+/m1/s1
InChIKeyQSLIIZDYRVPJNW-NEPJUHHUSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1(2h)-Pyridinecarboxylic acid,2-(2-propenyl)-,methyl ester
CID 13382552
methyl 3-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382558
Methyl 2,5-di(propan-2-yl)azepine-1-carboxylate
CID 10376792
methyl 2-ethylpyridine-1(2H)-carboxylate
CID 12853359
methyl 5-methyl-2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382559
ethyl (3aR,7aR)-3a,7a-dihydroindole-1-carboxylate
CID 134915718
ethenyl 2-methyl-2H-pyridine-1-carboxylate
CID 134986100
ethyl 6-tert-butyl-2-ethyl-2H-pyridine-1-carboxylate
CID 135075389
2-Azabicyclo(3.2.1)octa-3,6-diene-2-carboxylic acid methyl ester
CID 143333
ethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 354976
prop-2-enyl 2-prop-2-enyl-2H-pyridine-1-carboxylate
CID 13382554
Ethyl 2-propan-2-ylazepine-1-carboxylate
CID 21821812

Frequently Asked Questions

What is the IUPAC name of ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate?
The IUPAC name of ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate (CID 134892857) is ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate?
The canonical SMILES for ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate is CCOC(=O)N1C=CC=C[C@H]2C=CC=C[C@@H]21.
What is the InChIKey of ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate?
The InChIKey is QSLIIZDYRVPJNW-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-16-13(15)14-10-6-5-8-11-7-3-4-9-12(11)14/h3-12H,2H2,1H3/t11-,12+/m1/s1.
What are the key properties of ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate?
ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5aR,9aS)-5a,9a-dihydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 134892857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).