tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate

C18H25N5O2 — CID 19006045

IUPACtert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(C2CCCN2Cc2ccccc2)nn1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)25-17(24)19-15-13-23(21-20-15)16-10-7-11-22(16)12-14-8-5-4-6-9-14/h4-6,8-9,13,16H,7,10-12H2,1-3H3,(H,19,24)
InChIKeyOJVRLBQFMIUSRG-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate

tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate (PubChem CID 19006045) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate
PubChem CID19006045
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nametert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cn(C2CCCN2Cc2ccccc2)nn1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)25-17(24)19-15-13-23(21-20-15)16-10-7-11-22(16)12-14-8-5-4-6-9-14/h4-6,8-9,13,16H,7,10-12H2,1-3H3,(H,19,24)
InChIKeyOJVRLBQFMIUSRG-UHFFFAOYSA-N
XLogP3.42
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
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CID 95242120
tert-butyl N-[6-(4-benzylpiperazin-1-yl)pyridazin-3-yl]carbamate
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tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate
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tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992
tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22856184
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CID 58591987
tert-butyl N-(1-benzyl-3-cyclopropylpyrazol-4-yl)carbamate
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tert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate
CID 69487923
tert-butyl N-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]carbamate
CID 113044889
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl N-[(2R,3R,4R)-1-benzyl-2,3-dimethylpiperidin-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate (CID 19006045) is tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cn(C2CCCN2Cc2ccccc2)nn1.
What is the InChIKey of tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate?
The InChIKey is OJVRLBQFMIUSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-18(2,3)25-17(24)19-15-13-23(21-20-15)16-10-7-11-22(16)12-14-8-5-4-6-9-14/h4-6,8-9,13,16H,7,10-12H2,1-3H3,(H,19,24).
What are the key properties of tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate?
tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate has a molecular weight of 343.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-benzylpyrrolidin-2-yl)triazol-4-yl]carbamate is sourced from PubChem (CID 19006045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).