tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate

C14H23N5O3 — CID 97184481

IUPACtert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)c1cn(C[C@@H]2CCCN2C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C14H23N5O3/c1-14(2,3)22-13(21)19-7-5-6-10(19)8-18-9-11(16-17-18)12(20)15-4/h9-10H,5-8H2,1-4H3,(H,15,20)/t10-/m0/s1
InChIKeyQJKBPIRXYQXZFJ-JTQLQIEISA-N
MW309.37 g/mol
LogP1.04
Rot. Bonds3

About tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 97184481) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID97184481
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Nametert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)c1cn(C[C@@H]2CCCN2C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C14H23N5O3/c1-14(2,3)22-13(21)19-7-5-6-10(19)8-18-9-11(16-17-18)12(20)15-4/h9-10H,5-8H2,1-4H3,(H,15,20)/t10-/m0/s1
InChIKeyQJKBPIRXYQXZFJ-JTQLQIEISA-N
XLogP1.04
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 97184474
tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 129493782
tert-butyl (2R)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 95735559
tert-butyl 2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 66523397
tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 95735558
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 70841330
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343
[(1R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] 1-(2-amino-2-oxoethyl)triazole-4-carboxylate
CID 97019233
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 97184481) is tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate is CNC(=O)c1cn(C[C@@H]2CCCN2C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is QJKBPIRXYQXZFJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N5O3/c1-14(2,3)22-13(21)19-7-5-6-10(19)8-18-9-11(16-17-18)12(20)15-4/h9-10H,5-8H2,1-4H3,(H,15,20)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97184481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).