(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

C9H13NO2 — CID 146180396

IUPAC(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(N)OC2C1
InChIInChI=1S/C9H13NO2/c1-5(2)6-3-7(11)9(10)8(4-6)12-9/h6,8H,1,3-4,10H2,2H3/t6-,8?,9-/m0/s1
InChIKeyLAUJXBQSXKOKJQ-YJVHFNOHSA-N
MW167.21 g/mol
LogP0.60
Rot. Bonds1

About (1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one

(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 146180396) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID146180396
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC=C(C)[C@H]1CC(=O)[C@]2(N)OC2C1
InChIInChI=1S/C9H13NO2/c1-5(2)6-3-7(11)9(10)8(4-6)12-9/h6,8H,1,3-4,10H2,2H3/t6-,8?,9-/m0/s1
InChIKeyLAUJXBQSXKOKJQ-YJVHFNOHSA-N
XLogP0.60
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one with MolForge

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Related Compounds

(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437
2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 130151825
(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
CID 102385862
(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134963442
trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 102122538
(1R,4S,6S)-4-acetyl-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 125113861
(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 71573791
(2R,3R,5R)-2,3-dimethyl-5-prop-1-en-2-yl-2-(trimethylsilyloxymethyl)cyclohexan-1-one
CID 102122535
(1R,4R,6R)-4-(3-bromoprop-1-en-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 101222982
(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 125113752
8,8-dimethyl-4,6-bis(prop-1-en-2-yl)bicyclo[5.1.0]octan-2-one
CID 91749847
(3R,4aS,5S,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
CID 24786702

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one (CID 146180396) is (1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is C=C(C)[C@H]1CC(=O)[C@]2(N)OC2C1.
What is the InChIKey of (1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is LAUJXBQSXKOKJQ-YJVHFNOHSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5(2)6-3-7(11)9(10)8(4-6)12-9/h6,8H,1,3-4,10H2,2H3/t6-,8?,9-/m0/s1.
What are the key properties of (1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 167.21 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 146180396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).