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

C12H16ClNO4 — CID 72724804

IUPAC(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)C1CC1)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C12H16ClNO4/c1-11-7(4-5-13)9(16)14-12(11,10(17)18-11)8(15)6-2-3-6/h6-8,15H,2-5H2,1H3,(H,14,16)/t7-,8-,11-,12-/m0/s1
InChIKeyVKEICTONBXTKAQ-OSTYVCCYSA-N
MW273.72 g/mol
LogP0.19
Rot. Bonds4

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

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 72724804) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID72724804
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)C1CC1)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C12H16ClNO4/c1-11-7(4-5-13)9(16)14-12(11,10(17)18-11)8(15)6-2-3-6/h6-8,15H,2-5H2,1H3,(H,14,16)/t7-,8-,11-,12-/m0/s1
InChIKeyVKEICTONBXTKAQ-OSTYVCCYSA-N
XLogP0.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.19
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 (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 72724804) is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopropyl(hydroxy)methyl]-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-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@@]12OC(=O)[C@]1([C@@H](O)C1CC1)NC(=O)[C@@H]2CCCl.
What is the InChIKey of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is VKEICTONBXTKAQ-OSTYVCCYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-11-7(4-5-13)9(16)14-12(11,10(17)18-11)8(15)6-2-3-6/h6-8,15H,2-5H2,1H3,(H,14,16)/t7-,8-,11-,12-/m0/s1.
What are the key properties of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 273.72 g/mol, XLogP of 0.19, 4 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-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 72724804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).