tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate

C14H26N4O3 — CID 126677326

IUPACtert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(N2C=C(CO)NN2)C1
InChIInChI=1S/C14H26N4O3/c1-14(2,3)21-13(20)15-10-5-4-6-12(7-10)18-8-11(9-19)16-17-18/h8,10,12,16-17,19H,4-7,9H2,1-3H3,(H,15,20)
InChIKeyKHBBAUDNQGBKSR-UHFFFAOYSA-N
MW298.39 g/mol
LogP0.98
Rot. Bonds3

About tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate

tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate (PubChem CID 126677326) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate
PubChem CID126677326
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC Nametert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(N2C=C(CO)NN2)C1
InChIInChI=1S/C14H26N4O3/c1-14(2,3)21-13(20)15-10-5-4-6-12(7-10)18-8-11(9-19)16-17-18/h8,10,12,16-17,19H,4-7,9H2,1-3H3,(H,15,20)
InChIKeyKHBBAUDNQGBKSR-UHFFFAOYSA-N
XLogP0.98
TPSA85.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl N-[(1R,3R)-3-(aminomethyl)cyclohexyl]carbamate
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tert-butyl N-[(1S)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate (CID 126677326) is tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(N2C=C(CO)NN2)C1.
What is the InChIKey of tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate?
The InChIKey is KHBBAUDNQGBKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3/c1-14(2,3)21-13(20)15-10-5-4-6-12(7-10)18-8-11(9-19)16-17-18/h8,10,12,16-17,19H,4-7,9H2,1-3H3,(H,15,20).
What are the key properties of tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate?
tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate has a molecular weight of 298.39 g/mol, XLogP of 0.98, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-(hydroxymethyl)-1,2-dihydrotriazol-3-yl]cyclohexyl]carbamate is sourced from PubChem (CID 126677326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).