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

C16H22ClNO4 — CID 59550425

IUPAC(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)[C@]1(C)C=CCCC1)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C16H22ClNO4/c1-14(7-4-3-5-8-14)12(20)16-13(21)22-15(16,2)10(6-9-17)11(19)18-16/h4,7,10,12,20H,3,5-6,8-9H2,1-2H3,(H,18,19)/t10-,12-,14+,15-,16-/m0/s1
InChIKeyJOKYPZULKOQWFT-UHELNEPMSA-N
MW327.81 g/mol
LogP1.52
Rot. Bonds4

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

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 59550425) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]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)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID59550425
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESC[C@@]12OC(=O)[C@]1([C@@H](O)[C@]1(C)C=CCCC1)NC(=O)[C@@H]2CCCl
InChIInChI=1S/C16H22ClNO4/c1-14(7-4-3-5-8-14)12(20)16-13(21)22-15(16,2)10(6-9-17)11(19)18-16/h4,7,10,12,20H,3,5-6,8-9H2,1-2H3,(H,18,19)/t10-,12-,14+,15-,16-/m0/s1
InChIKeyJOKYPZULKOQWFT-UHELNEPMSA-N
XLogP1.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 51.52
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 (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]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)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 59550425) is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]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)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]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)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is C[C@@]12OC(=O)[C@]1([C@@H](O)[C@]1(C)C=CCCC1)NC(=O)[C@@H]2CCCl.
What is the InChIKey of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is JOKYPZULKOQWFT-UHELNEPMSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-14(7-4-3-5-8-14)12(20)16-13(21)22-15(16,2)10(6-9-17)11(19)18-16/h4,7,10,12,20H,3,5-6,8-9H2,1-2H3,(H,18,19)/t10-,12-,14+,15-,16-/m0/s1.
What are the key properties of (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 327.81 g/mol, XLogP of 1.52, 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)-hydroxy-[(1S)-1-methylcyclohex-2-en-1-yl]methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 59550425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).