tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate

C16H21N5O2 — CID 68830593

IUPACtert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Cn2cnc(C#N)c2C#N)C1
InChIInChI=1S/C16H21N5O2/c1-16(2,3)23-15(22)20-12-5-4-11(6-12)9-21-10-19-13(7-17)14(21)8-18/h10-12H,4-6,9H2,1-3H3,(H,20,22)
InChIKeyGEROVJXMKHHFRQ-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.32
Rot. Bonds3

About tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate

tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate (PubChem CID 68830593) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate
PubChem CID68830593
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Nametert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Cn2cnc(C#N)c2C#N)C1
InChIInChI=1S/C16H21N5O2/c1-16(2,3)23-15(22)20-12-5-4-11(6-12)9-21-10-19-13(7-17)14(21)8-18/h10-12H,4-6,9H2,1-3H3,(H,20,22)
InChIKeyGEROVJXMKHHFRQ-UHFFFAOYSA-N
XLogP2.32
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate
CID 141424903
tert-butyl N-[3-(pyrazol-1-ylmethyl)cyclohexyl]carbamate
CID 168960443
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[3-[2-(dimethylamino)ethyl]cyclopentyl]carbamate
CID 163374886
tert-butyl N-[3-(2-oxobutyl)cyclopentyl]carbamate
CID 165465288
tert-butyl N-[3-[(4-ethylcyclohexyl)amino]cyclopentyl]carbamate
CID 103719843
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl acetate
CID 175325980
tert-butyl N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]carbamate
CID 83823767
tert-butyl N-[(1S,3R)-3-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 71064373
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
1-(pyrrolidin-3-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate (CID 68830593) is tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Cn2cnc(C#N)c2C#N)C1.
What is the InChIKey of tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate?
The InChIKey is GEROVJXMKHHFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-16(2,3)23-15(22)20-12-5-4-11(6-12)9-21-10-19-13(7-17)14(21)8-18/h10-12H,4-6,9H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate?
tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate has a molecular weight of 315.38 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4,5-dicyanoimidazol-1-yl)methyl]cyclopentyl]carbamate is sourced from PubChem (CID 68830593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).