tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate

C14H21N3O3 — CID 67415296

IUPACtert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)C1CC1N1CC(C#N)C1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-6-12(18)10-4-11(10)17-7-9(5-15)8-17/h9-11H,4,6-8H2,1-3H3,(H,16,19)
InChIKeyWSSCZHCHTGICCL-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.92
Rot. Bonds4

About tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate (PubChem CID 67415296) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate
PubChem CID67415296
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)C1CC1N1CC(C#N)C1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-6-12(18)10-4-11(10)17-7-9(5-15)8-17/h9-11H,4,6-8H2,1-3H3,(H,16,19)
InChIKeyWSSCZHCHTGICCL-UHFFFAOYSA-N
XLogP0.92
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329845
tert-butyl N-[2-(cyanomethylamino)-2-methylpropyl]carbamate
CID 131182277
tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543077
tert-butyl N-[2-(oxan-4-yl)-2-oxoethyl]carbamate
CID 75406583
methyl 4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 174279301
tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate
CID 59926953
tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 11131600
tert-butyl N-(3-cyano-3-pyrrolidin-1-ylpropyl)carbamate
CID 102730817
tert-butyl N-(3-cyano-3-piperidin-1-ylpropyl)carbamate
CID 102730820
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
tert-butyl (2S,4S)-4-cyano-2-(methoxymethyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolidine-1-carboxylate
CID 11188692
tert-butyl N-[2-[[2-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 68993020

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate (CID 67415296) is tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)C1CC1N1CC(C#N)C1.
What is the InChIKey of tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate?
The InChIKey is WSSCZHCHTGICCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-6-12(18)10-4-11(10)17-7-9(5-15)8-17/h9-11H,4,6-8H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(3-cyanoazetidin-1-yl)cyclopropyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 67415296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).