2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one

C14H19NO2 — CID 175524971

IUPAC2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one
SMILESCC[C@@]1(N2CCC3CC2C(=O)O3)C=CC=CC1
InChIInChI=1S/C14H19NO2/c1-2-14(7-4-3-5-8-14)15-9-6-11-10-12(15)13(16)17-11/h3-5,7,11-12H,2,6,8-10H2,1H3/t11?,12?,14-/m1/s1
InChIKeyZZGSZEAPSZCFKK-ORHYLEIMSA-N
MW233.31 g/mol
LogP2.04
Rot. Bonds2

About 2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one

2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one (PubChem CID 175524971) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one
PubChem CID175524971
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one
SMILESCC[C@@]1(N2CCC3CC2C(=O)O3)C=CC=CC1
InChIInChI=1S/C14H19NO2/c1-2-14(7-4-3-5-8-14)15-9-6-11-10-12(15)13(16)17-11/h3-5,7,11-12H,2,6,8-10H2,1H3/t11?,12?,14-/m1/s1
InChIKeyZZGSZEAPSZCFKK-ORHYLEIMSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one?
The IUPAC name of 2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one (CID 175524971) is 2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one is CC[C@@]1(N2CCC3CC2C(=O)O3)C=CC=CC1.
What is the InChIKey of 2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one?
The InChIKey is ZZGSZEAPSZCFKK-ORHYLEIMSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-14(7-4-3-5-8-14)15-9-6-11-10-12(15)13(16)17-11/h3-5,7,11-12H,2,6,8-10H2,1H3/t11?,12?,14-/m1/s1.
What are the key properties of 2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one?
2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one has a molecular weight of 233.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 175524971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).