methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate

C32H29NO5 — CID 135068298

IUPACmethyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(C(C)c2cccc3ccccc23)[C@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO5/c1-21(26-20-12-14-23-13-10-11-19-27(23)26)33-29(28(30(33)35)31(36)37-3)32(38-22(2)34,24-15-6-4-7-16-24)25-17-8-5-9-18-25/h4-21,28-29H,1-3H3/t21?,28-,29+/m0/s1
InChIKeyHSKCSLNOMQMXIB-BQTLCQCVSA-N
MW507.59 g/mol
LogP5.41
Rot. Bonds7

About methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate

methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate (PubChem CID 135068298) has the molecular formula C32H29NO5 and a molecular weight of 507.59 g/mol. Its IUPAC name is methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate
PubChem CID135068298
Molecular FormulaC32H29NO5
Molecular Weight507.59 g/mol
Exact Mass507.20
IUPAC Namemethyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N(C(C)c2cccc3ccccc23)[C@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29NO5/c1-21(26-20-12-14-23-13-10-11-19-27(23)26)33-29(28(30(33)35)31(36)37-3)32(38-22(2)34,24-15-6-4-7-16-24)25-17-8-5-9-18-25/h4-21,28-29H,1-3H3/t21?,28-,29+/m0/s1
InChIKeyHSKCSLNOMQMXIB-BQTLCQCVSA-N
XLogP5.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
CID 11081633
dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 46177347
methyl (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate
CID 46932676
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
CID 101032646
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate
CID 135067818
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-4-oxo-1-(1-phenylethyl)azetidine-3-carboxylate
CID 135068028
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate
CID 135068034
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-cyclohexylethyl)-4-oxoazetidine-3-carboxylate
CID 135068297
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate
CID 135068299
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068303
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxopropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068304
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068316

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate (CID 135068298) is methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate is COC(=O)[C@@H]1C(=O)N(C(C)c2cccc3ccccc23)[C@H]1C(OC(C)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate?
The InChIKey is HSKCSLNOMQMXIB-BQTLCQCVSA-N. The full InChI is InChI=1S/C32H29NO5/c1-21(26-20-12-14-23-13-10-11-19-27(23)26)33-29(28(30(33)35)31(36)37-3)32(38-22(2)34,24-15-6-4-7-16-24)25-17-8-5-9-18-25/h4-21,28-29H,1-3H3/t21?,28-,29+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate?
methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 135068298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).