[(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate

C24H29NO6 — CID 70409868

IUPAC[(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate
SMILESCOc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)[C@H](C(C)O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C24H29NO6/c1-15(26)22-23(28)25(24(22)31-16(2)27)19(13-17-5-9-20(29-3)10-6-17)14-18-7-11-21(30-4)12-8-18/h5-12,15,19,22,24,26H,13-14H2,1-4H3/t15?,22-,24+/m0/s1
InChIKeyCNOQDXANWRIIMW-ATFOFHMLSA-N
MW427.50 g/mol
LogP2.59
Rot. Bonds9

About [(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate

[(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate (PubChem CID 70409868) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is [(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate
PubChem CID70409868
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name[(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate
SMILESCOc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)[C@H](C(C)O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C24H29NO6/c1-15(26)22-23(28)25(24(22)31-16(2)27)19(13-17-5-9-20(29-3)10-6-17)14-18-7-11-21(30-4)12-8-18/h5-12,15,19,22,24,26H,13-14H2,1-4H3/t15?,22-,24+/m0/s1
InChIKeyCNOQDXANWRIIMW-ATFOFHMLSA-N
XLogP2.59
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate?
The IUPAC name of [(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate (CID 70409868) is [(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for [(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate is COc1ccc(CC(Cc2ccc(OC)cc2)N2C(=O)[C@H](C(C)O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate?
The InChIKey is CNOQDXANWRIIMW-ATFOFHMLSA-N. The full InChI is InChI=1S/C24H29NO6/c1-15(26)22-23(28)25(24(22)31-16(2)27)19(13-17-5-9-20(29-3)10-6-17)14-18-7-11-21(30-4)12-8-18/h5-12,15,19,22,24,26H,13-14H2,1-4H3/t15?,22-,24+/m0/s1.
What are the key properties of [(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate?
[(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate has a molecular weight of 427.50 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 70409868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).