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

C21H32ClNO4 — CID 123522247

IUPAC4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCCCCCC1CC=CC(C(O)C23NC(=O)C(CCCl)C2(C)OC3=O)C1
InChIInChI=1S/C21H32ClNO4/c1-3-4-5-6-8-14-9-7-10-15(13-14)17(24)21-19(26)27-20(21,2)16(11-12-22)18(25)23-21/h7,10,14-17,24H,3-6,8-9,11-13H2,1-2H3,(H,23,25)
InChIKeyKKITUMLLFZIPCU-UHFFFAOYSA-N
MW397.94 g/mol
LogP3.33
Rot. Bonds9

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

4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 123522247) has the molecular formula C21H32ClNO4 and a molecular weight of 397.94 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID123522247
Molecular FormulaC21H32ClNO4
Molecular Weight397.94 g/mol
Exact Mass397.20
IUPAC Name4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCCCCCC1CC=CC(C(O)C23NC(=O)C(CCCl)C2(C)OC3=O)C1
InChIInChI=1S/C21H32ClNO4/c1-3-4-5-6-8-14-9-7-10-15(13-14)17(24)21-19(26)27-20(21,2)16(11-12-22)18(25)23-21/h7,10,14-17,24H,3-6,8-9,11-13H2,1-2H3,(H,23,25)
InChIKeyKKITUMLLFZIPCU-UHFFFAOYSA-N
XLogP3.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.94
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

(-)-Salinosporamide A
CID 11347535
Salinosporamide B
CID 11173518
Cinnabaramide A
CID 9862556
Antiprotealide
CID 11173422
methyl 3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
CID 16109825
Fluorosalinosporamide
CID 24882226
Salinosporamide E
CID 11346897
Bromosalinosporamide
CID 11674853
Cinnabaramide B
CID 16109811
Cinnabaramide E
CID 16109814
Salinosporamide J
CID 16109824
Salinosporamide D
CID 16118709

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of 4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 123522247) is 4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for 4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for 4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CCCCCCC1CC=CC(C(O)C23NC(=O)C(CCCl)C2(C)OC3=O)C1.
What is the InChIKey of 4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is KKITUMLLFZIPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO4/c1-3-4-5-6-8-14-9-7-10-15(13-14)17(24)21-19(26)27-20(21,2)16(11-12-22)18(25)23-21/h7,10,14-17,24H,3-6,8-9,11-13H2,1-2H3,(H,23,25).
What are the key properties of 4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 397.94 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-[(5-hexylcyclohex-2-en-1-yl)-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 123522247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).