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

C16H22ClNO3 — CID 130253214

IUPAC(1S,4S,5R)-4-(2-chloroethyl)-1-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C1C=CCCC1)[C@]12NC(=O)[C@@H](CCCl)[C@@]1(C)OC2=O
InChIInChI=1S/C16H22ClNO3/c1-10(11-6-4-3-5-7-11)16-14(20)21-15(16,2)12(8-9-17)13(19)18-16/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,18,19)/t10?,11?,12-,15-,16-/m1/s1
InChIKeyFYBTUBVCJXQCDH-QEHQXTMFSA-N
MW311.81 g/mol
LogP2.41
Rot. Bonds4

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

(1S,4S,5R)-4-(2-chloroethyl)-1-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 130253214) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (1S,4S,5R)-4-(2-chloroethyl)-1-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1S,4S,5R)-4-(2-chloroethyl)-1-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID130253214
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(1S,4S,5R)-4-(2-chloroethyl)-1-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C1C=CCCC1)[C@]12NC(=O)[C@@H](CCCl)[C@@]1(C)OC2=O
InChIInChI=1S/C16H22ClNO3/c1-10(11-6-4-3-5-7-11)16-14(20)21-15(16,2)12(8-9-17)13(19)18-16/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,18,19)/t10?,11?,12-,15-,16-/m1/s1
InChIKeyFYBTUBVCJXQCDH-QEHQXTMFSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.41
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-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1S,4S,5R)-4-(2-chloroethyl)-1-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 130253214) is (1S,4S,5R)-4-(2-chloroethyl)-1-(1-cyclohex-2-en-1-ylethyl)-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-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1S,4S,5R)-4-(2-chloroethyl)-1-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C1C=CCCC1)[C@]12NC(=O)[C@@H](CCCl)[C@@]1(C)OC2=O.
What is the InChIKey of (1S,4S,5R)-4-(2-chloroethyl)-1-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is FYBTUBVCJXQCDH-QEHQXTMFSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-10(11-6-4-3-5-7-11)16-14(20)21-15(16,2)12(8-9-17)13(19)18-16/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,18,19)/t10?,11?,12-,15-,16-/m1/s1.
What are the key properties of (1S,4S,5R)-4-(2-chloroethyl)-1-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1S,4S,5R)-4-(2-chloroethyl)-1-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 311.81 g/mol, XLogP of 2.41, 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-(1-cyclohex-2-en-1-ylethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 130253214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).