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

C15H26N4O2 — CID 115537309

IUPACtert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCCn1ncnc1CN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O2/c1-5-8-19-13(16-11-17-19)10-18-9-6-7-12(18)14(20)21-15(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyOCAMMYIHRHIFFV-LBPRGKRZSA-N
MW294.40 g/mol
LogP1.99
Rot. Bonds5

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

tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 115537309) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID115537309
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Nametert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCCn1ncnc1CN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O2/c1-5-8-19-13(16-11-17-19)10-18-9-6-7-12(18)14(20)21-15(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyOCAMMYIHRHIFFV-LBPRGKRZSA-N
XLogP1.99
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 115537697
tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 80710084
tert-butyl (2R)-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
CID 115537657
tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587
methyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxylate
CID 113331160
tert-butyl (2S)-1-butylpyrrolidine-2-carboxylate
CID 81002235
tert-butyl (2R)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylate
CID 115537639
tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate
CID 115537600
methyl (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
CID 113331061
methyl 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylate
CID 115537106
tert-butyl (2R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 80709145
tert-butyl (2S)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 80999649

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate (CID 115537309) is tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate is CCCn1ncnc1CN1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is OCAMMYIHRHIFFV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-5-8-19-13(16-11-17-19)10-18-9-6-7-12(18)14(20)21-15(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 294.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 115537309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).