(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

IUPAC(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
SMILESO=C1NC2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@H]2[C@H]1CCCl
InChIInChI=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
InChIKeyOLSLVDNVMYYZGX-CAMXFFFOSA-N
MW299.75 g/mol
LogP0.74
Rot. Bonds4

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 CID171347931
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
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
SMILESO=C1NC2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@H]2[C@H]1CCCl
InChIInChI=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
InChIKeyOLSLVDNVMYYZGX-CAMXFFFOSA-N
XLogP0.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (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).