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

C15H20ClNO3 — CID 130253342

IUPAC(1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@]12OC(=O)[C@@]1(CC1C=CCCC1)NC(=O)[C@H]2CCCl
InChIInChI=1S/C15H20ClNO3/c1-14-11(7-8-16)12(18)17-15(14,13(19)20-14)9-10-5-3-2-4-6-10/h3,5,10-11H,2,4,6-9H2,1H3,(H,17,18)/t10?,11-,14-,15-/m1/s1
InChIKeyURJGVVMJOFUXRZ-VIQGCOBNSA-N
MW297.78 g/mol
LogP2.16
Rot. Bonds4

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

(1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 130253342) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is (1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID130253342
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name(1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@]12OC(=O)[C@@]1(CC1C=CCCC1)NC(=O)[C@H]2CCCl
InChIInChI=1S/C15H20ClNO3/c1-14-11(7-8-16)12(18)17-15(14,13(19)20-14)9-10-5-3-2-4-6-10/h3,5,10-11H,2,4,6-9H2,1H3,(H,17,18)/t10?,11-,14-,15-/m1/s1
InChIKeyURJGVVMJOFUXRZ-VIQGCOBNSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.16
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 (1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 130253342) is (1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@]12OC(=O)[C@@]1(CC1C=CCCC1)NC(=O)[C@H]2CCCl.
What is the InChIKey of (1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is URJGVVMJOFUXRZ-VIQGCOBNSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-14-11(7-8-16)12(18)17-15(14,13(19)20-14)9-10-5-3-2-4-6-10/h3,5,10-11H,2,4,6-9H2,1H3,(H,17,18)/t10?,11-,14-,15-/m1/s1.
What are the key properties of (1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 297.78 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 130253342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).