(3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid

C31H27NO4 — CID 140746559

IUPAC(3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C31H27NO4/c33-29-28(30(34)35)27(22-36-21-23-13-5-1-6-14-23)32(29)31(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-28H,21-22H2,(H,34,35)/t27-,28-/m1/s1
InChIKeyXNBGDZAKKYUMPH-VSGBNLITSA-N
MW477.56 g/mol
LogP5.11
Rot. Bonds9

About (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid

(3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid (PubChem CID 140746559) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid
PubChem CID140746559
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name(3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C31H27NO4/c33-29-28(30(34)35)27(22-36-21-23-13-5-1-6-14-23)32(29)31(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-28H,21-22H2,(H,34,35)/t27-,28-/m1/s1
InChIKeyXNBGDZAKKYUMPH-VSGBNLITSA-N
XLogP5.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 46932581
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-[(1S)-2-methoxy-2-oxo-1-phenylethyl]-4-oxoazetidine-3-carboxylate
CID 11081633
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 (2R,3S)-2-[acetyloxy(diphenyl)methyl]-1-(1-naphthalen-1-ylethyl)-4-oxoazetidine-3-carboxylate
CID 135068298
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-oxo-3-phenylpropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068316
methyl (2S,3R)-2-[acetyloxy(diphenyl)methyl]-1-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-4-oxoazetidine-3-carboxylate
CID 135068317

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid (CID 140746559) is (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid is O=C(O)[C@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid?
The InChIKey is XNBGDZAKKYUMPH-VSGBNLITSA-N. The full InChI is InChI=1S/C31H27NO4/c33-29-28(30(34)35)27(22-36-21-23-13-5-1-6-14-23)32(29)31(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-28H,21-22H2,(H,34,35)/t27-,28-/m1/s1.
What are the key properties of (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid?
(3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid has a molecular weight of 477.56 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid is sourced from PubChem (CID 140746559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).