tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate

C13H21N5O3 — CID 97184474

IUPACtert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cn1cc(C(N)=O)nn1
InChIInChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)18-6-4-5-9(18)7-17-8-10(11(14)19)15-16-17/h8-9H,4-7H2,1-3H3,(H2,14,19)/t9-/m1/s1
InChIKeyRJFYGCOEJWFBRS-SECBINFHSA-N
MW295.34 g/mol
LogP0.78
Rot. Bonds3

About tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 97184474) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID97184474
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Nametert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cn1cc(C(N)=O)nn1
InChIInChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)18-6-4-5-9(18)7-17-8-10(11(14)19)15-16-17/h8-9H,4-7H2,1-3H3,(H2,14,19)/t9-/m1/s1
InChIKeyRJFYGCOEJWFBRS-SECBINFHSA-N
XLogP0.78
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97184481
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
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
[(1R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] 1-(2-amino-2-oxoethyl)triazole-4-carboxylate
CID 97019233
ethyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]triazole-4-carboxylate
CID 101407047
tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 70841330
tert-butyl 2-[(1-aminocyclopropyl)methyl]pyrrolidine-1-carboxylate
CID 84702069

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate (CID 97184474) is tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1Cn1cc(C(N)=O)nn1.
What is the InChIKey of tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is RJFYGCOEJWFBRS-SECBINFHSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-13(2,3)21-12(20)18-6-4-5-9(18)7-17-8-10(11(14)19)15-16-17/h8-9H,4-7H2,1-3H3,(H2,14,19)/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97184474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).