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

C17H20ClNO5 — CID 87427142

IUPAC(4S,5R)-4-(2-chloroethyl)-1-(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)C23CO)cc1
InChIInChI=1S/C17H20ClNO5/c1-16-13(7-8-18)14(21)19(17(16,10-20)15(22)24-16)9-11-3-5-12(23-2)6-4-11/h3-6,13,20H,7-10H2,1-2H3/t13-,16-,17?/m1/s1
InChIKeyHSFDXGVSPJYOHW-ZIAVVELASA-N
MW353.80 g/mol
LogP1.33
Rot. Bonds6

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

(4S,5R)-4-(2-chloroethyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 87427142) has the molecular formula C17H20ClNO5 and a molecular weight of 353.80 g/mol. Its IUPAC name is (4S,5R)-4-(2-chloroethyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(4S,5R)-4-(2-chloroethyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID87427142
Molecular FormulaC17H20ClNO5
Molecular Weight353.80 g/mol
Exact Mass353.10
IUPAC Name(4S,5R)-4-(2-chloroethyl)-1-(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)C23CO)cc1
InChIInChI=1S/C17H20ClNO5/c1-16-13(7-8-18)14(21)19(17(16,10-20)15(22)24-16)9-11-3-5-12(23-2)6-4-11/h3-6,13,20H,7-10H2,1-2H3/t13-,16-,17?/m1/s1
InChIKeyHSFDXGVSPJYOHW-ZIAVVELASA-N
XLogP1.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 51.33
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'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2-chloroethyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (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) is (4S,5R)-4-(2-chloroethyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (4S,5R)-4-(2-chloroethyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (4S,5R)-4-(2-chloroethyl)-1-(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)C23CO)cc1.
What is the InChIKey of (4S,5R)-4-(2-chloroethyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is HSFDXGVSPJYOHW-ZIAVVELASA-N. The full InChI is InChI=1S/C17H20ClNO5/c1-16-13(7-8-18)14(21)19(17(16,10-20)15(22)24-16)9-11-3-5-12(23-2)6-4-11/h3-6,13,20H,7-10H2,1-2H3/t13-,16-,17?/m1/s1.
What are the key properties of (4S,5R)-4-(2-chloroethyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(4S,5R)-4-(2-chloroethyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 353.80 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2-chloroethyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 87427142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).