tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate

C13H22N2O2 — CID 84799291

IUPACtert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate
SMILESCC(C)C1CC1(CC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-9(2)10-8-13(10,6-7-14)15-11(16)17-12(3,4)5/h9-10H,6,8H2,1-5H3,(H,15,16)
InChIKeySSYNTXVRTCNDGR-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate

tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate (PubChem CID 84799291) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate
PubChem CID84799291
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate
SMILESCC(C)C1CC1(CC#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-9(2)10-8-13(10,6-7-14)15-11(16)17-12(3,4)5/h9-10H,6,8H2,1-5H3,(H,15,16)
InChIKeySSYNTXVRTCNDGR-UHFFFAOYSA-N
XLogP2.84
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-1-[(propan-2-ylamino)methyl]cyclopropyl]carbamate
CID 90323073
tert-butyl N-[(1R,2R)-2-(hydroxymethyl)-1-[(propan-2-ylamino)methyl]cyclopropyl]carbamate
CID 90323155
methyl 2-[(2S)-3-cyano-1-methoxy-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 168942015
methyl 3-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 135396184
tert-butyl N-[2-(1-cyanoethyl)-2-ethylcyclopropyl]carbamate
CID 170384783
tert-butyl N-[(1R,2R)-1-(aminomethyl)-2-ethylsulfonylcyclopropyl]carbamate
CID 99998766
tert-butyl N-[1-(aminomethyl)-2-ethylsulfonylcyclopropyl]carbamate
CID 102568944
tert-butyl N-[(1R,5S)-2-(2-oxoethyl)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]carbamate
CID 87517304
tert-butyl N-(1-propan-2-ylcyclopropyl)carbamate
CID 20811777
tert-butyl N-[(1S,2R)-1-bromo-2-[(1S)-1,2-dihydroxyethyl]cyclopropyl]carbamate
CID 101000272
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl N-(1-cyano-3-methylbutan-2-yl)carbamate
CID 85303813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate (CID 84799291) is tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate is CC(C)C1CC1(CC#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate?
The InChIKey is SSYNTXVRTCNDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(2)10-8-13(10,6-7-14)15-11(16)17-12(3,4)5/h9-10H,6,8H2,1-5H3,(H,15,16).
What are the key properties of tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate?
tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate has a molecular weight of 238.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(cyanomethyl)-2-propan-2-ylcyclopropyl]carbamate is sourced from PubChem (CID 84799291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).