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

C₁₄H₁₈ClNO₄ — CID 171347931

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

(4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 171347931) has the molecular formula C₁₄H₁₈ClNO₄ and a molecular weight of 299.75 g/mol. Its IUPAC name is (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

• Compound Name: (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
• PubChem CID: 171347931
• Molecular Formula: C₁₄H₁₈ClNO₄
• Molecular Weight: 299.75 g/mol
• Exact Mass: 299.09
• IUPAC Name: (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
• SMILES: O=C1NC2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@H]2[C@H]1CCCl
• InChI: InChI=1S/C14H18ClNO4/c15-7-6-9-11-14(13(19)20-11,16-12(9)18)10(17)8-4-2-1-3-5-8/h2,4,8-11,17H,1,3,5-7H2,(H,16,18)/t8-,9-,10+,11+,14?/m1/s1
• InChIKey: OLSLVDNVMYYZGX-CAMXFFFOSA-N
• XLogP: 0.74
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.75
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

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

The IUPAC name of (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 171347931) is (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

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

The canonical SMILES for (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is O=C1NC2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@H]2[C@H]1CCCl.

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

The InChIKey is OLSLVDNVMYYZGX-CAMXFFFOSA-N. The full InChI is InChI=1S/C14H18ClNO4/c15-7-6-9-11-14(13(19)20-11,16-12(9)18)10(17)8-4-2-1-3-5-8/h2,4,8-11,17H,1,3,5-7H2,(H,16,18)/t8-,9-,10+,11+,14?/m1/s1.

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

(4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 299.75 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 171347931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171347931 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.