tert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate

C12H18F2N4O2 — CID 154685457

IUPACtert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cn[nH]n2)CCC(F)(F)C1
InChIInChI=1S/C12H18F2N4O2/c1-10(2,3)20-9(19)16-11(8-6-15-18-17-8)4-5-12(13,14)7-11/h6H,4-5,7H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyCKKUFWMCQLPXCG-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate

tert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate (PubChem CID 154685457) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is tert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate
PubChem CID154685457
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Nametert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cn[nH]n2)CCC(F)(F)C1
InChIInChI=1S/C12H18F2N4O2/c1-10(2,3)20-9(19)16-11(8-6-15-18-17-8)4-5-12(13,14)7-11/h6H,4-5,7H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyCKKUFWMCQLPXCG-UHFFFAOYSA-N
XLogP2.34
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
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CID 118957644
tert-butyl N-[(3R)-3-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3R)-3-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]carbamate
CID 129188383
tert-butyl N-[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]carbamate
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tert-butyl N-[1-(2-formyl-1H-pyrrolo[2,3-b]pyridin-6-yl)cyclopropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate (CID 154685457) is tert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate is CC(C)(C)OC(=O)NC1(c2cn[nH]n2)CCC(F)(F)C1.
What is the InChIKey of tert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate?
The InChIKey is CKKUFWMCQLPXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c1-10(2,3)20-9(19)16-11(8-6-15-18-17-8)4-5-12(13,14)7-11/h6H,4-5,7H2,1-3H3,(H,16,19)(H,15,17,18).
What are the key properties of tert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate?
tert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate has a molecular weight of 288.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]carbamate is sourced from PubChem (CID 154685457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).