tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate

C17H22N4O2 — CID 59650638

IUPACtert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncn(-c2ccccc2)n1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)20-11-7-10-14(20)15-18-12-21(19-15)13-8-5-4-6-9-13/h4-6,8-9,12,14H,7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyOCJZQZJCMJZQMN-AWEZNQCLSA-N
MW314.39 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate (PubChem CID 59650638) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
PubChem CID59650638
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nametert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncn(-c2ccccc2)n1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)20-11-7-10-14(20)15-18-12-21(19-15)13-8-5-4-6-9-13/h4-6,8-9,12,14H,7,10-11H2,1-3H3/t14-/m0/s1
InChIKeyOCJZQZJCMJZQMN-AWEZNQCLSA-N
XLogP3.34
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Pyrrolidinone, 1-((1-phenyl-1H-1,2,4-triazol-5-yl)methyl)-
CID 645891
(1-((1-Phenyl-1H-1,2,4-triazol-5-yl)methyl)-2-pyrrolidinylidene)cyanamide
CID 3074553
1-Piperazinecarboxylic acid, 4-(4H-(1,2,4)triazolo(4,3-a)(1,5)benzodiazepin-5-yl)-, ethyl ester
CID 3071560
3-(3-Cyclopropyl-4H-1,2,4-triazol-4-YL)-N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 91914763
N-(2,5-Difluorophenyl)-2-(4-phenyl-4H-1,2,4-triazol-3-YL)pyrrolidine-1-carboxamide
CID 124037942
N-(2-Fluorophenyl)-2-(4-phenyl-4H-1,2,4-triazol-3-YL)pyrrolidine-1-carboxamide
CID 124037946
3-[(1-Cyclopropanecarbonylpyrrolidin-3-YL)methyl]-4-phenyl-4H-1,2,4-triazole
CID 110196049
3-(2-oxo-2-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethyl)-1,3-oxazolidin-2-one
CID 70718646
N-(Tert-butyl)-2-(4-phenyl-4H-1,2,4-triazol-3-YL)tetrahydro-1(2H)-pyridinecarboxamide
CID 87052256
N-cyclopentyl-2-(4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 87052258
N-isobutyl-2-(4-phenyl-4H-1,2,4-triazol-3-yl)tetrahydro-1(2H)-pyridinecarboxamide
CID 87052261
3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-phenylpyrrolidine-1-carboxamide
CID 110196054

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate (CID 59650638) is tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncn(-c2ccccc2)n1.
What is the InChIKey of tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is OCJZQZJCMJZQMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)20-11-7-10-14(20)15-18-12-21(19-15)13-8-5-4-6-9-13/h4-6,8-9,12,14H,7,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1-phenyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59650638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).