methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate

C21H29NO6 — CID 56673766

IUPACmethyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CCC(=O)OC(C)(C)C)[C@@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H29NO6/c1-14-18(24)22(13-15-7-9-16(26-5)10-8-15)21(14,19(25)27-6)12-11-17(23)28-20(2,3)4/h7-10,14H,11-13H2,1-6H3/t14-,21+/m0/s1
InChIKeyFOGRDLRBGQSAET-LHSJRXKWSA-N
MW391.46 g/mol
LogP2.71
Rot. Bonds7

About methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate

methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate (PubChem CID 56673766) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate
PubChem CID56673766
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namemethyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@@]1(CCC(=O)OC(C)(C)C)[C@@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H29NO6/c1-14-18(24)22(13-15-7-9-16(26-5)10-8-15)21(14,19(25)27-6)12-11-17(23)28-20(2,3)4/h7-10,14H,11-13H2,1-6H3/t14-,21+/m0/s1
InChIKeyFOGRDLRBGQSAET-LHSJRXKWSA-N
XLogP2.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate (CID 56673766) is methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate is COC(=O)[C@@]1(CCC(=O)OC(C)(C)C)[C@@H](C)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is FOGRDLRBGQSAET-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H29NO6/c1-14-18(24)22(13-15-7-9-16(26-5)10-8-15)21(14,19(25)27-6)12-11-17(23)28-20(2,3)4/h7-10,14H,11-13H2,1-6H3/t14-,21+/m0/s1.
What are the key properties of methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate?
methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 56673766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).