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

C12H18ClNO4 — CID 156566401

IUPAC(1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)C(O)[C@]12NC(=O)C(CCCl)[C@@]1(C)OC2=O
InChIInChI=1S/C12H18ClNO4/c1-6(2)8(15)12-10(17)18-11(12,3)7(4-5-13)9(16)14-12/h6-8,15H,4-5H2,1-3H3,(H,14,16)/t7?,8?,11-,12-/m1/s1
InChIKeyISOLNHGTJDCQNQ-GBKUHLILSA-N
MW275.73 g/mol
LogP0.43
Rot. Bonds4

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

(1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 156566401) has the molecular formula C12H18ClNO4 and a molecular weight of 275.73 g/mol. Its IUPAC name is (1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID156566401
Molecular FormulaC12H18ClNO4
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name(1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)C(O)[C@]12NC(=O)C(CCCl)[C@@]1(C)OC2=O
InChIInChI=1S/C12H18ClNO4/c1-6(2)8(15)12-10(17)18-11(12,3)7(4-5-13)9(16)14-12/h6-8,15H,4-5H2,1-3H3,(H,14,16)/t7?,8?,11-,12-/m1/s1
InChIKeyISOLNHGTJDCQNQ-GBKUHLILSA-N
XLogP0.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 50.43
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 156566401) is (1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)C(O)[C@]12NC(=O)C(CCCl)[C@@]1(C)OC2=O.
What is the InChIKey of (1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is ISOLNHGTJDCQNQ-GBKUHLILSA-N. The full InChI is InChI=1S/C12H18ClNO4/c1-6(2)8(15)12-10(17)18-11(12,3)7(4-5-13)9(16)14-12/h6-8,15H,4-5H2,1-3H3,(H,14,16)/t7?,8?,11-,12-/m1/s1.
What are the key properties of (1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 275.73 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 156566401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).