(1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one

C10H15NO2 — CID 100961466

IUPAC(1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCCCCN1C(=O)[C@H]2C(OC)=C[C@H]21
InChIInChI=1S/C10H15NO2/c1-3-4-5-11-7-6-8(13-2)9(7)10(11)12/h6-7,9H,3-5H2,1-2H3/t7-,9-/m1/s1
InChIKeyZZFCBIZNTVZBQM-VXNVDRBHSA-N
MW181.23 g/mol
LogP1.16
Rot. Bonds4

About (1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one

(1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 100961466) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name(1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID100961466
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCCCCN1C(=O)[C@H]2C(OC)=C[C@H]21
InChIInChI=1S/C10H15NO2/c1-3-4-5-11-7-6-8(13-2)9(7)10(11)12/h6-7,9H,3-5H2,1-2H3/t7-,9-/m1/s1
InChIKeyZZFCBIZNTVZBQM-VXNVDRBHSA-N
XLogP1.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of (1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 100961466) is (1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for (1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for (1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one is CCCCN1C(=O)[C@H]2C(OC)=C[C@H]21.
What is the InChIKey of (1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is ZZFCBIZNTVZBQM-VXNVDRBHSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-4-5-11-7-6-8(13-2)9(7)10(11)12/h6-7,9H,3-5H2,1-2H3/t7-,9-/m1/s1.
What are the key properties of (1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one?
(1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 181.23 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-butyl-5-methoxy-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 100961466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).