(1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C16H22ClNO5 — CID 143609596

IUPAC(1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1(C(O)[C@H]1CCC[C@@H]3OC13)NC(=O)[C@]2(C)CCCl
InChIInChI=1S/C16H22ClNO5/c1-14(6-7-17)12(20)18-16(13(21)23-15(14,16)2)11(19)8-4-3-5-9-10(8)22-9/h8-11,19H,3-7H2,1-2H3,(H,18,20)/t8-,9-,10?,11?,14-,15-,16-/m0/s1
InChIKeyAHJRSVIQYDHZHY-JLSJEMBESA-N
MW343.81 g/mol
LogP0.73
Rot. Bonds4

About (1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 143609596) has the molecular formula C16H22ClNO5 and a molecular weight of 343.81 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID143609596
Molecular FormulaC16H22ClNO5
Molecular Weight343.81 g/mol
Exact Mass343.12
IUPAC Name(1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1(C(O)[C@H]1CCC[C@@H]3OC13)NC(=O)[C@]2(C)CCCl
InChIInChI=1S/C16H22ClNO5/c1-14(6-7-17)12(20)18-16(13(21)23-15(14,16)2)11(19)8-4-3-5-9-10(8)22-9/h8-11,19H,3-7H2,1-2H3,(H,18,20)/t8-,9-,10?,11?,14-,15-,16-/m0/s1
InChIKeyAHJRSVIQYDHZHY-JLSJEMBESA-N
XLogP0.73
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione with MolForge

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Related Compounds

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1R,2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11174886
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11243977
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11484304
(1R,4R,5S)-4-(3-chloropropyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 72724741
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R,2S,3S)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11303065
(1R,4R,5S)-4-(2-fluoroethyl)-1-[hydroxy(7-oxabicyclo[4.1.0]heptan-2-yl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11449806
4-(2-Chloroethyl)-1-[cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11267040
(4R)-1-[(S)-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]-hydroxymethyl]-4-(2-chloroethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 57609668
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 57797414
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(2R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58975281
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-2,3-dihydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58975294
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1R)-3-chloro-2-hydroxycyclohexyl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58975300

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 143609596) is (1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@@]12OC(=O)[C@]1(C(O)[C@H]1CCC[C@@H]3OC13)NC(=O)[C@]2(C)CCCl.
What is the InChIKey of (1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is AHJRSVIQYDHZHY-JLSJEMBESA-N. The full InChI is InChI=1S/C16H22ClNO5/c1-14(6-7-17)12(20)18-16(13(21)23-15(14,16)2)11(19)8-4-3-5-9-10(8)22-9/h8-11,19H,3-7H2,1-2H3,(H,18,20)/t8-,9-,10?,11?,14-,15-,16-/m0/s1.
What are the key properties of (1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 343.81 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-(2-chloroethyl)-1-[hydroxy-[(2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 143609596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).