methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate

C26H23N5O3 — CID 70448568

IUPACmethyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cnnn1[C@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N5O3/c1-34-25(33)21-17-27-30-31(21)23-22(24(32)28-23)29-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,22-23,29H,1H3,(H,28,32)/t22-,23+/m0/s1
InChIKeyYOCMISUAJQCOJF-XZOQPEGZSA-N
MW453.50 g/mol
LogP2.64
Rot. Bonds7

About methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate

methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate (PubChem CID 70448568) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
PubChem CID70448568
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Namemethyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cnnn1[C@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N5O3/c1-34-25(33)21-17-27-30-31(21)23-22(24(32)28-23)29-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,22-23,29H,1H3,(H,28,32)/t22-,23+/m0/s1
InChIKeyYOCMISUAJQCOJF-XZOQPEGZSA-N
XLogP2.64
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate?
The IUPAC name of methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate (CID 70448568) is methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate is COC(=O)c1cnnn1[C@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate?
The InChIKey is YOCMISUAJQCOJF-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-34-25(33)21-17-27-30-31(21)23-22(24(32)28-23)29-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,22-23,29H,1H3,(H,28,32)/t22-,23+/m0/s1.
What are the key properties of methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate?
methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 70448568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).