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

C15H19ClFNO4 — CID 87426506

IUPAC(4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1NC2([C@@H](O)C3C=CCCC3)C(=O)O[C@]2(CF)[C@H]1CCCl
InChIInChI=1S/C15H19ClFNO4/c16-7-6-10-12(20)18-15(13(21)22-14(10,15)8-17)11(19)9-4-2-1-3-5-9/h2,4,9-11,19H,1,3,5-8H2,(H,18,20)/t9?,10-,11-,14+,15?/m0/s1
InChIKeyFOTYRZQSUYNVIK-OYZMQCDJSA-N
MW331.77 g/mol
LogP1.08
Rot. Bonds5

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

(4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 87426506) has the molecular formula C15H19ClFNO4 and a molecular weight of 331.77 g/mol. Its IUPAC name is (4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID87426506
Molecular FormulaC15H19ClFNO4
Molecular Weight331.77 g/mol
Exact Mass331.10
IUPAC Name(4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1NC2([C@@H](O)C3C=CCCC3)C(=O)O[C@]2(CF)[C@H]1CCCl
InChIInChI=1S/C15H19ClFNO4/c16-7-6-10-12(20)18-15(13(21)22-14(10,15)8-17)11(19)9-4-2-1-3-5-9/h2,4,9-11,19H,1,3,5-8H2,(H,18,20)/t9?,10-,11-,14+,15?/m0/s1
InChIKeyFOTYRZQSUYNVIK-OYZMQCDJSA-N
XLogP1.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 51.08
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,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 87426506) is (4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is O=C1NC2([C@@H](O)C3C=CCCC3)C(=O)O[C@]2(CF)[C@H]1CCCl.
What is the InChIKey of (4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is FOTYRZQSUYNVIK-OYZMQCDJSA-N. The full InChI is InChI=1S/C15H19ClFNO4/c16-7-6-10-12(20)18-15(13(21)22-14(10,15)8-17)11(19)9-4-2-1-3-5-9/h2,4,9-11,19H,1,3,5-8H2,(H,18,20)/t9?,10-,11-,14+,15?/m0/s1.
What are the key properties of (4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 331.77 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-(fluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 87426506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).