(3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one

C34H30BrNO3 — CID 46931265

IUPAC(3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
SMILESC=C(Br)CC(=O)[C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C34H30BrNO3/c1-25(35)22-31(37)32-30(24-39-23-26-14-6-2-7-15-26)36(33(32)38)34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,30,32H,1,22-24H2/t30-,32+/m0/s1
InChIKeyYWXSXSVUJFNZRJ-XDFJSJKPSA-N
MW580.52 g/mol
LogP6.89
Rot. Bonds11

About (3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one

(3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one (PubChem CID 46931265) has the molecular formula C34H30BrNO3 and a molecular weight of 580.52 g/mol. Its IUPAC name is (3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
PubChem CID46931265
Molecular FormulaC34H30BrNO3
Molecular Weight580.52 g/mol
Exact Mass579.14
IUPAC Name(3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
SMILESC=C(Br)CC(=O)[C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C34H30BrNO3/c1-25(35)22-31(37)32-30(24-39-23-26-14-6-2-7-15-26)36(33(32)38)34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,30,32H,1,22-24H2/t30-,32+/m0/s1
InChIKeyYWXSXSVUJFNZRJ-XDFJSJKPSA-N
XLogP6.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 56.89
H-Bond Donors ≤ 50
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 (3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylate
CID 46932676
(2R)-1-benzyl-2-(trityloxymethyl)-2,5-dihydropyridin-6-one
CID 102111996
(3R,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 46932582
(3R,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
CID 46932772
(3R,4R)-3-(2,2-dimethylpropanoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
CID 46932773
Dibenzyl 3-acetyl-4-oxo-1-(1-phenylethyl)azetidine-2,2-dicarboxylate
CID 140035540
(3R,4S)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxylic acid
CID 140746559
(3R,4R)-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
CID 140746561
(3S,4R)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one
CID 10862258
(3S,4S)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1S)-1-trityloxyethyl]azetidin-2-one
CID 10995631
(3S,4S)-3-acetyl-1-benzyl-4-[methoxy(diphenyl)methyl]azetidin-2-one
CID 11025757

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one?
The IUPAC name of (3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one (CID 46931265) is (3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one.
What is the SMILES notation for (3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one?
The canonical SMILES for (3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one is C=C(Br)CC(=O)[C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of (3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one?
The InChIKey is YWXSXSVUJFNZRJ-XDFJSJKPSA-N. The full InChI is InChI=1S/C34H30BrNO3/c1-25(35)22-31(37)32-30(24-39-23-26-14-6-2-7-15-26)36(33(32)38)34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,30,32H,1,22-24H2/t30-,32+/m0/s1.
What are the key properties of (3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one?
(3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one has a molecular weight of 580.52 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one is sourced from PubChem (CID 46931265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).