(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C14H18ClNO3 — CID 143334088

IUPAC(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1N[C@@]2(C[C@@H]3C=CCCC3)C(=O)O[C@H]2[C@H]1CCCl
InChIInChI=1S/C14H18ClNO3/c15-7-6-10-11-14(13(18)19-11,16-12(10)17)8-9-4-2-1-3-5-9/h2,4,9-11H,1,3,5-8H2,(H,16,17)/t9-,10-,11+,14-/m1/s1
InChIKeyXLMJZWYSLFJCKO-NJBDSQKTSA-N
MW283.75 g/mol
LogP1.77
Rot. Bonds4

About (1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 143334088) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID143334088
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1N[C@@]2(C[C@@H]3C=CCCC3)C(=O)O[C@H]2[C@H]1CCCl
InChIInChI=1S/C14H18ClNO3/c15-7-6-10-11-14(13(18)19-11,16-12(10)17)8-9-4-2-1-3-5-9/h2,4,9-11H,1,3,5-8H2,(H,16,17)/t9-,10-,11+,14-/m1/s1
InChIKeyXLMJZWYSLFJCKO-NJBDSQKTSA-N
XLogP1.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 51.77
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'}

Analyze (1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione with MolForge

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Related Compounds

(-)-Salinosporamide A
CID 11347535
Cinnabaramide C
CID 9973253
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
(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
(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 22833283
(4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 171343244
(4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 171347931

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 143334088) is (1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is O=C1N[C@@]2(C[C@@H]3C=CCCC3)C(=O)O[C@H]2[C@H]1CCCl.
What is the InChIKey of (1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is XLMJZWYSLFJCKO-NJBDSQKTSA-N. The full InChI is InChI=1S/C14H18ClNO3/c15-7-6-10-11-14(13(18)19-11,16-12(10)17)8-9-4-2-1-3-5-9/h2,4,9-11H,1,3,5-8H2,(H,16,17)/t9-,10-,11+,14-/m1/s1.
What are the key properties of (1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 283.75 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(2-chloroethyl)-1-[[(1R)-cyclohex-2-en-1-yl]methyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 143334088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).