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

C23H28ClNO5 — CID 161300326

IUPAC(4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCOc1ccc(CN2C(=O)[C@H](CCCl)[C@]3(C)OC(=O)C23[C@@H](O)[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C23H28ClNO5/c1-22-18(12-13-24)20(27)25(14-15-8-10-17(29-2)11-9-15)23(22,21(28)30-22)19(26)16-6-4-3-5-7-16/h4,6,8-11,16,18-19,26H,3,5,7,12-14H2,1-2H3/t16-,18+,19+,22+,23?/m1/s1
InChIKeyAFQCWZJJVNAVML-CROZSXMDSA-N
MW433.93 g/mol
LogP3.05
Rot. Bonds7

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

(4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 161300326) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID161300326
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Name(4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCOc1ccc(CN2C(=O)[C@H](CCCl)[C@]3(C)OC(=O)C23[C@@H](O)[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C23H28ClNO5/c1-22-18(12-13-24)20(27)25(14-15-8-10-17(29-2)11-9-15)23(22,21(28)30-22)19(26)16-6-4-3-5-7-16/h4,6,8-11,16,18-19,26H,3,5,7,12-14H2,1-2H3/t16-,18+,19+,22+,23?/m1/s1
InChIKeyAFQCWZJJVNAVML-CROZSXMDSA-N
XLogP3.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 53.05
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-4-(2-chloroethyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87427142
tert-butyl (2R,3aS,6R,6aS)-6-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 58773484
(3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one
CID 163557698
(4R,5R)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 87426933
(4S,5S)-4-(2-chloroethyl)-1-[(S)-cyclohex-2-en-1-yl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-7-one
CID 134443064
(1R,4R,5S)-1-[(S)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-iodoethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 54764935
(1R,4R,5S)-4-(2-bromoethyl)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 158386397
(1S,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;(1S,4R,5S)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;methyl (2R,3S,4R)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate;methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 158915599
(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-[2-(methylideneamino)ethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 146692266
4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254565
(1R,4R,5S)-4-hexyl-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 16679990
(3aR,6R,6aS)-2-butoxy-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one
CID 70311244

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 161300326) is (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is COc1ccc(CN2C(=O)[C@H](CCCl)[C@]3(C)OC(=O)C23[C@@H](O)[C@@H]2C=CCCC2)cc1.
What is the InChIKey of (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is AFQCWZJJVNAVML-CROZSXMDSA-N. The full InChI is InChI=1S/C23H28ClNO5/c1-22-18(12-13-24)20(27)25(14-15-8-10-17(29-2)11-9-15)23(22,21(28)30-22)19(26)16-6-4-3-5-7-16/h4,6,8-11,16,18-19,26H,3,5,7,12-14H2,1-2H3/t16-,18+,19+,22+,23?/m1/s1.
What are the key properties of (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 433.93 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 161300326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).