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

C27H25N5O3 — CID 70415319

IUPACethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1[C@@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25N5O3/c1-2-35-26(34)22-18-28-31-32(22)24-23(25(33)29-24)30-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18,23-24,30H,2H2,1H3,(H,29,33)/t23-,24-/m0/s1
InChIKeyWDWODBJOYYWADN-ZEQRLZLVSA-N
MW467.53 g/mol
LogP3.03
Rot. Bonds8

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

ethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate (PubChem CID 70415319) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is ethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
PubChem CID70415319
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Nameethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1[C@@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25N5O3/c1-2-35-26(34)22-18-28-31-32(22)24-23(25(33)29-24)30-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18,23-24,30H,2H2,1H3,(H,29,33)/t23-,24-/m0/s1
InChIKeyWDWODBJOYYWADN-ZEQRLZLVSA-N
XLogP3.03
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.03
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 ethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate (CID 70415319) is ethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate is CCOC(=O)c1cnnn1[C@@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate?
The InChIKey is WDWODBJOYYWADN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-2-35-26(34)22-18-28-31-32(22)24-23(25(33)29-24)30-27(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18,23-24,30H,2H2,1H3,(H,29,33)/t23-,24-/m0/s1.
What are the key properties of ethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate?
ethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 70415319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).