(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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one

C31H40Cl2N2O7 — CID 158133266

About (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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one

(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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one (PubChem CID 158133266) has the molecular formula C31H40Cl2N2O7 and a molecular weight of 623.57 g/mol. Its IUPAC name is (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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one.

Molecular Properties

• Compound Name: (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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one
• PubChem CID: 158133266
• Molecular Formula: C31H40Cl2N2O7
• Molecular Weight: 623.57 g/mol
• Exact Mass: 622.22
• IUPAC Name: (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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one
• SMILES: C=C1O[C@@]2(C)[C@@H](CCCl)C(=O)N[C@@]12[C@@H](O)[C@@H]1C=CCCC1.C[C@@]12OC(=O)[C@]1(C(=O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
• InChI: InChI=1S/C16H22ClNO3.C15H18ClNO4/c1-10-16(13(19)11-6-4-3-5-7-11)15(2,21-10)12(8-9-17)14(20)18-16;1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h4,6,11-13,19H,1,3,5,7-9H2,2H3,(H,18,20);3,5,9-10H,2,4,6-8H2,1H3,(H,17,19)/t11-,12+,13+,15+,16-;9-,10+,14+,15+/m11/s1
• InChIKey: FTAPXPCMCNERON-RDUDNEARSA-N
• XLogP: 3.46
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.57
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one?

The IUPAC name of (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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one (CID 158133266) is (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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one.

What is the SMILES notation for (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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one?

The canonical SMILES for (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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one is C=C1O[C@@]2(C)[C@@H](CCCl)C(=O)N[C@@]12[C@@H](O)[C@@H]1C=CCCC1.C[C@@]12OC(=O)[C@]1(C(=O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl.

What is the InChIKey of (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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one?

The InChIKey is FTAPXPCMCNERON-RDUDNEARSA-N. The full InChI is InChI=1S/C16H22ClNO3.C15H18ClNO4/c1-10-16(13(19)11-6-4-3-5-7-11)15(2,21-10)12(8-9-17)14(20)18-16;1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h4,6,11-13,19H,1,3,5,7-9H2,2H3,(H,18,20);3,5,9-10H,2,4,6-8H2,1H3,(H,17,19)/t11-,12+,13+,15+,16-;9-,10+,14+,15+/m11/s1.

What are the key properties of (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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one?

(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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one has a molecular weight of 623.57 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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;(1S,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-7-methylidene-6-oxa-2-azabicyclo[3.2.0]heptan-3-one is sourced from PubChem (CID 158133266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).