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

C14H18ClNO3 — CID 126499843

IUPAC(4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1NC2(CC3C=CCCC3)C(=O)OC2[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-DITHJYQYSA-N
MW283.75 g/mol
LogP1.77
Rot. Bonds4

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

(4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 126499843) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is (4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID126499843
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name(4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1NC2(CC3C=CCCC3)C(=O)OC2[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-DITHJYQYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 126499843) is (4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is O=C1NC2(CC3C=CCCC3)C(=O)OC2[C@H]1CCCl.
What is the InChIKey of (4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is XLMJZWYSLFJCKO-DITHJYQYSA-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 (4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-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 (4R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 126499843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).