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

C24H26ClNO5 — CID 102084926

IUPAC(1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCOc1ccc(CN2C(=O)[C@@H](CCCl)[C@]3(C)OC(=O)[C@]23COCc2ccccc2)cc1
InChIInChI=1S/C24H26ClNO5/c1-23-20(12-13-25)21(27)26(14-17-8-10-19(29-2)11-9-17)24(23,22(28)31-23)16-30-15-18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3/t20-,23+,24+/m1/s1
InChIKeyFMDCSCCEPCSRQX-QDSKXPNFSA-N
MW443.93 g/mol
LogP3.55
Rot. Bonds9

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

(1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 102084926) has the molecular formula C24H26ClNO5 and a molecular weight of 443.93 g/mol. Its IUPAC name is (1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID102084926
Molecular FormulaC24H26ClNO5
Molecular Weight443.93 g/mol
Exact Mass443.15
IUPAC Name(1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCOc1ccc(CN2C(=O)[C@@H](CCCl)[C@]3(C)OC(=O)[C@]23COCc2ccccc2)cc1
InChIInChI=1S/C24H26ClNO5/c1-23-20(12-13-25)21(27)26(14-17-8-10-19(29-2)11-9-17)24(23,22(28)31-23)16-30-15-18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3/t20-,23+,24+/m1/s1
InChIKeyFMDCSCCEPCSRQX-QDSKXPNFSA-N
XLogP3.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 102084926) is (1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is COc1ccc(CN2C(=O)[C@@H](CCCl)[C@]3(C)OC(=O)[C@]23COCc2ccccc2)cc1.
What is the InChIKey of (1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is FMDCSCCEPCSRQX-QDSKXPNFSA-N. The full InChI is InChI=1S/C24H26ClNO5/c1-23-20(12-13-25)21(27)26(14-17-8-10-19(29-2)11-9-17)24(23,22(28)31-23)16-30-15-18-6-4-3-5-7-18/h3-11,20H,12-16H2,1-2H3/t20-,23+,24+/m1/s1.
What are the key properties of (1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 443.93 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 102084926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).