4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane

C16H24ClNO3 — CID 156727751

IUPAC4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane
SMILESCC.O=C1NC2(CC3C=CCCC3)C(=O)OC2C1CCCl
InChIInChI=1S/C14H18ClNO3.C2H6/c15-7-6-10-11-14(13(18)19-11,16-12(10)17)8-9-4-2-1-3-5-9;1-2/h2,4,9-11H,1,3,5-8H2,(H,16,17);1-2H3
InChIKeyYTGMVKZVXDNMQR-UHFFFAOYSA-N
MW313.83 g/mol
LogP2.80
Rot. Bonds4

About 4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane

4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane (PubChem CID 156727751) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane
PubChem CID156727751
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Name4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane
SMILESCC.O=C1NC2(CC3C=CCCC3)C(=O)OC2C1CCCl
InChIInChI=1S/C14H18ClNO3.C2H6/c15-7-6-10-11-14(13(18)19-11,16-12(10)17)8-9-4-2-1-3-5-9;1-2/h2,4,9-11H,1,3,5-8H2,(H,16,17);1-2H3
InChIKeyYTGMVKZVXDNMQR-UHFFFAOYSA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(-)-Salinosporamide A
CID 11347535
Cinnabaramide A
CID 9862556
Cinnabaramide C
CID 9973253
Salinosporamide E
CID 11346897
Salinosporamide J
CID 16109824
Salinosporamide F
CID 22833280
Salinosporamide I
CID 22833282
Salinosporamide X7
CID 46882141
(1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11461099
(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11695330
methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 11336915
(1S,2R,5R)-2-(2-chloroethyl)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-1-methyl-7-oxa-4-azabicyclo[3.2.0]heptane-3,6-dione
CID 11652558

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane?
The IUPAC name of 4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane (CID 156727751) is 4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane.
What is the SMILES notation for 4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane?
The canonical SMILES for 4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane is CC.O=C1NC2(CC3C=CCCC3)C(=O)OC2C1CCCl.
What is the InChIKey of 4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane?
The InChIKey is YTGMVKZVXDNMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3.C2H6/c15-7-6-10-11-14(13(18)19-11,16-12(10)17)8-9-4-2-1-3-5-9;1-2/h2,4,9-11H,1,3,5-8H2,(H,16,17);1-2H3.
What are the key properties of 4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane?
4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane has a molecular weight of 313.83 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;ethane is sourced from PubChem (CID 156727751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).