ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate

C24H26N4O3 — CID 42151531

IUPACethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C24H26N4O3/c1-2-31-24(30)21-15-9-10-16-27(21)23(29)20-17-28(26-25-20)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,21-22H,2,9-10,15-16H2,1H3/t21-/m1/s1
InChIKeyOSAAEUAJGPAGIF-OAQYLSRUSA-N
MW418.50 g/mol
LogP3.47
Rot. Bonds6

About ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate

ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate (PubChem CID 42151531) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate
PubChem CID42151531
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Nameethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C24H26N4O3/c1-2-31-24(30)21-15-9-10-16-27(21)23(29)20-17-28(26-25-20)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,21-22H,2,9-10,15-16H2,1H3/t21-/m1/s1
InChIKeyOSAAEUAJGPAGIF-OAQYLSRUSA-N
XLogP3.47
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidin-2-yl]ethyl]acetamide
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CID 52812103
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ethyl 1-(2-methylpyridine-3-carbonyl)piperidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate (CID 42151531) is ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1.
What is the InChIKey of ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate?
The InChIKey is OSAAEUAJGPAGIF-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-2-31-24(30)21-15-9-10-16-27(21)23(29)20-17-28(26-25-20)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,21-22H,2,9-10,15-16H2,1H3/t21-/m1/s1.
What are the key properties of ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate?
ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-(1-benzhydryltriazole-4-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 42151531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).