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

C16H20ClNO3 — CID 155137573

IUPAC(4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC=C[C@@H](C1C=CCCC1)C12NC(=O)[C@H](CCCl)C1OC2=O
InChIInChI=1S/C16H20ClNO3/c1-2-12(10-6-4-3-5-7-10)16-13(21-15(16)20)11(8-9-17)14(19)18-16/h2,4,6,10-13H,1,3,5,7-9H2,(H,18,19)/t10?,11-,12+,13?,16?/m1/s1
InChIKeyZZDMPDOEIXGVRV-KILXCXBTSA-N
MW309.79 g/mol
LogP2.18
Rot. Bonds5

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

(4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 155137573) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID155137573
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC=C[C@@H](C1C=CCCC1)C12NC(=O)[C@H](CCCl)C1OC2=O
InChIInChI=1S/C16H20ClNO3/c1-2-12(10-6-4-3-5-7-10)16-13(21-15(16)20)11(8-9-17)14(19)18-16/h2,4,6,10-13H,1,3,5,7-9H2,(H,18,19)/t10?,11-,12+,13?,16?/m1/s1
InChIKeyZZDMPDOEIXGVRV-KILXCXBTSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.18
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 (4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 155137573) is (4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C=C[C@@H](C1C=CCCC1)C12NC(=O)[C@H](CCCl)C1OC2=O.
What is the InChIKey of (4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is ZZDMPDOEIXGVRV-KILXCXBTSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-2-12(10-6-4-3-5-7-10)16-13(21-15(16)20)11(8-9-17)14(19)18-16/h2,4,6,10-13H,1,3,5,7-9H2,(H,18,19)/t10?,11-,12+,13?,16?/m1/s1.
What are the key properties of (4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 309.79 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chloroethyl)-1-[(1S)-1-cyclohex-2-en-1-ylprop-2-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 155137573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).