tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate

C15H26N4O2 — CID 115537657

IUPACtert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
SMILESCC(C)n1ncnc1CN1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O2/c1-11(2)19-13(16-10-17-19)9-18-8-6-7-12(18)14(20)21-15(3,4)5/h10-12H,6-9H2,1-5H3/t12-/m1/s1
InChIKeyPUHYFGZBBWBRHY-GFCCVEGCSA-N
MW294.40 g/mol
LogP2.17
Rot. Bonds4

About tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 115537657) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID115537657
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Nametert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
SMILESCC(C)n1ncnc1CN1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O2/c1-11(2)19-13(16-10-17-19)9-18-8-6-7-12(18)14(20)21-15(3,4)5/h10-12H,6-9H2,1-5H3/t12-/m1/s1
InChIKeyPUHYFGZBBWBRHY-GFCCVEGCSA-N
XLogP2.17
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 80710084
tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 115537309
tert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 115537697
tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate
CID 115537639
2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79369794
tert-butyl (2R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 80709145
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 80689947
tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 80709993
tert-butyl (2S)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxylate
CID 81002230
tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate
CID 113330977
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010126

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate (CID 115537657) is tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate is CC(C)n1ncnc1CN1CCC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is PUHYFGZBBWBRHY-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-11(2)19-13(16-10-17-19)9-18-8-6-7-12(18)14(20)21-15(3,4)5/h10-12H,6-9H2,1-5H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 294.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 115537657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).