(1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C12H16ClF2NO4 — CID 57382285

IUPAC(1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCC(F)(F)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O
InChIInChI=1S/C12H16ClF2NO4/c1-3-11(14,15)8(18)12-9(19)20-10(12,2)6(4-5-13)7(17)16-12/h6,8,18H,3-5H2,1-2H3,(H,16,17)/t6-,8-,10-,12-/m0/s1
InChIKeyRIMQLNBDJYBBNP-UYHJVYHKSA-N
MW311.71 g/mol
LogP0.82
Rot. Bonds5

About (1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 57382285) has the molecular formula C12H16ClF2NO4 and a molecular weight of 311.71 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID57382285
Molecular FormulaC12H16ClF2NO4
Molecular Weight311.71 g/mol
Exact Mass311.07
IUPAC Name(1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCC(F)(F)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O
InChIInChI=1S/C12H16ClF2NO4/c1-3-11(14,15)8(18)12-9(19)20-10(12,2)6(4-5-13)7(17)16-12/h6,8,18H,3-5H2,1-2H3,(H,16,17)/t6-,8-,10-,12-/m0/s1
InChIKeyRIMQLNBDJYBBNP-UYHJVYHKSA-N
XLogP0.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.71
LogP ≤ 50.82
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'}

Analyze (1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 57382285) is (1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CCC(F)(F)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O.
What is the InChIKey of (1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is RIMQLNBDJYBBNP-UYHJVYHKSA-N. The full InChI is InChI=1S/C12H16ClF2NO4/c1-3-11(14,15)8(18)12-9(19)20-10(12,2)6(4-5-13)7(17)16-12/h6,8,18H,3-5H2,1-2H3,(H,16,17)/t6-,8-,10-,12-/m0/s1.
What are the key properties of (1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 311.71 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(2-chloroethyl)-1-[(1R)-2,2-difluoro-1-hydroxybutyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 57382285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).