(1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C10H13NO3 — CID 100960415

IUPAC(1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)=C[C@]12NC(=O)[C@H](C)[C@@H]1OC2=O
InChIInChI=1S/C10H13NO3/c1-5(2)4-10-7(14-9(10)13)6(3)8(12)11-10/h4,6-7H,1-3H3,(H,11,12)/t6-,7+,10+/m1/s1
InChIKeyILCOKUNTGMUSKF-FWWHASMVSA-N
MW195.22 g/mol
LogP0.38
Rot. Bonds1

About (1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 100960415) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID100960415
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)=C[C@]12NC(=O)[C@H](C)[C@@H]1OC2=O
InChIInChI=1S/C10H13NO3/c1-5(2)4-10-7(14-9(10)13)6(3)8(12)11-10/h4,6-7H,1-3H3,(H,11,12)/t6-,7+,10+/m1/s1
InChIKeyILCOKUNTGMUSKF-FWWHASMVSA-N
XLogP0.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 158193630
(4R,5S)-4-methyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58610456
(2E,4E)-2,4-dimethyl-5-[(4R)-4,6,7-trimethyl-3,5-dioxo-2-oxabicyclo[2.2.1]heptan-7-yl]penta-2,4-dienal
CID 134963807
(3R,4R)-3,4-dihydroxypyrrolidine-2,5-dione
CID 126575623
3,4-dimethylpyrrolidine-2,5-dione
CID 3550866
4,5-dimethyl-5-(2-methylprop-1-enyl)oxolan-2-one
CID 539051
(4R,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376453
(5S)-5-hydroxyimidazolidine-2,4-dione
CID 40649061
(3R,4R,5S)-3-acetyl-3,4,5-trimethyloxolan-2-one
CID 102445769
3,4-dihydroxy-3,5-dimethyloxolan-2-one
CID 130144854
acetic acid;5-amino-1,3-diazinane-2,4,6-trione
CID 174550477
(4R)-3-hydroxy-2-(1-hydroxyethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid;vanadium
CID 160517386

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 100960415) is (1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)=C[C@]12NC(=O)[C@H](C)[C@@H]1OC2=O.
What is the InChIKey of (1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is ILCOKUNTGMUSKF-FWWHASMVSA-N. The full InChI is InChI=1S/C10H13NO3/c1-5(2)4-10-7(14-9(10)13)6(3)8(12)11-10/h4,6-7H,1-3H3,(H,11,12)/t6-,7+,10+/m1/s1.
What are the key properties of (1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 195.22 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 100960415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).