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

C15H20ClNO3 — CID 89186698

IUPAC(5S)-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)C1(CC1C=CCCC1)NC(=O)C2CCCl
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?/m0/s1
InChIKeyURJGVVMJOFUXRZ-JXNZABMMSA-N
MW297.78 g/mol
LogP2.16
Rot. Bonds4

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

(5S)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 89186698) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is (5S)-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(5S)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID89186698
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name(5S)-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)C1(CC1C=CCCC1)NC(=O)C2CCCl
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?/m0/s1
InChIKeyURJGVVMJOFUXRZ-JXNZABMMSA-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 (5S)-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 (5S)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 89186698) is (5S)-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 (5S)-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 (5S)-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)C1(CC1C=CCCC1)NC(=O)C2CCCl.
What is the InChIKey of (5S)-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-JXNZABMMSA-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?/m0/s1.
What are the key properties of (5S)-4-(2-chloroethyl)-1-(cyclohex-2-en-1-ylmethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(5S)-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 (5S)-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 89186698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).