tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate

C14H22N2O2 — CID 170384776

IUPACtert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CC#N)C2CC1C2
InChIInChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-12-8-9(4-5-15)10-6-11(12)7-10/h9-12H,4,6-8H2,1-3H3,(H,16,17)
InChIKeyUSRLUFPNHOWKQV-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate

tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate (PubChem CID 170384776) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate
PubChem CID170384776
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nametert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CC#N)C2CC1C2
InChIInChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-12-8-9(4-5-15)10-6-11(12)7-10/h9-12H,4,6-8H2,1-3H3,(H,16,17)
InChIKeyUSRLUFPNHOWKQV-UHFFFAOYSA-N
XLogP2.84
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,2S)-2-aminocyclohexyl]acetonitrile;tert-butyl N-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamate
CID 160550448
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1S,2R)-2-(2-oxoethyl)cyclopropyl]carbamate
CID 131849638
tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate
CID 131121227
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]acetate
CID 85167368
tert-butyl N-[(1S,2S)-2-(2-carbamoyloxy-2-methylpropyl)cyclopropyl]carbamate
CID 174616207
tert-butyl N-[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]carbamate
CID 154725996
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 83919551
tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate
CID 169190605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate (CID 170384776) is tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate is CC(C)(C)OC(=O)NC1CC(CC#N)C2CC1C2.
What is the InChIKey of tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate?
The InChIKey is USRLUFPNHOWKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-12-8-9(4-5-15)10-6-11(12)7-10/h9-12H,4,6-8H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate?
tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate has a molecular weight of 250.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(cyanomethyl)-2-bicyclo[3.1.1]heptanyl]carbamate is sourced from PubChem (CID 170384776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).