methyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate

C26H23N5O3 — CID 70416147

IUPACmethyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2NC(=O)[C@H]2NC(c2ccccc2)(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C26H23N5O3/c1-34-25(33)21-17-31(30-29-21)23-22(24(32)27-23)28-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,22-23,28H,1H3,(H,27,32)/t22-,23+/m0/s1
InChIKeyBTEDOQYWBWQHSM-XZOQPEGZSA-N
MW453.50 g/mol
LogP2.64
Rot. Bonds7

About methyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate

methyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate (PubChem CID 70416147) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
PubChem CID70416147
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Namemethyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2NC(=O)[C@H]2NC(c2ccccc2)(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C26H23N5O3/c1-34-25(33)21-17-31(30-29-21)23-22(24(32)27-23)28-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,22-23,28H,1H3,(H,27,32)/t22-,23+/m0/s1
InChIKeyBTEDOQYWBWQHSM-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 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate (CID 70416147) is methyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2NC(=O)[C@H]2NC(c2ccccc2)(c2ccccc2)c2ccccc2)nn1.
What is the InChIKey of methyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate?
The InChIKey is BTEDOQYWBWQHSM-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-34-25(33)21-17-31(30-29-21)23-22(24(32)27-23)28-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,22-23,28H,1H3,(H,27,32)/t22-,23+/m0/s1.
What are the key properties of methyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate?
methyl 1-[(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 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 70416147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).