tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate

C11H19FN2O2 — CID 163821996

IUPACtert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC#N)CCCF
InChIInChI=1S/C11H19FN2O2/c1-11(2,3)16-10(15)14(8-4-6-12)9-5-7-13/h4-6,8-9H2,1-3H3
InChIKeyNWEQFUUVNJELIA-UHFFFAOYSA-N
MW230.28 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate

tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate (PubChem CID 163821996) has the molecular formula C11H19FN2O2 and a molecular weight of 230.28 g/mol. Its IUPAC name is tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate
PubChem CID163821996
Molecular FormulaC11H19FN2O2
Molecular Weight230.28 g/mol
Exact Mass230.14
IUPAC Nametert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCC#N)CCCF
InChIInChI=1S/C11H19FN2O2/c1-11(2,3)16-10(15)14(8-4-6-12)9-5-7-13/h4-6,8-9H2,1-3H3
InChIKeyNWEQFUUVNJELIA-UHFFFAOYSA-N
XLogP2.50
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(cyanomethyl)-N-methylcarbamate
CID 10654719
tert-butyl N-(2-cyanoethyl)-N-methylcarbamate
CID 20155843
tert-butyl N-(cyanomethyl)-N-ethylcarbamate
CID 47003388
Tert-butyl 4-(2-cyanoethyl)piperazine-1-carboxylate
CID 33679615
Tert-butyl 3-cyano-3-fluoropyrrolidine-1-carboxylate
CID 57516605
tert-butyl N-(2-fluoroethyl)-N-methylcarbamate
CID 57905276
Tert-butyl 3-cyano-3-(fluoromethyl)azetidine-1-carboxylate
CID 58293513
tert-butyl N-ethyl-N-(2-fluoroethyl)carbamate
CID 86043733
tert-butyl N-(3-fluoropropyl)-N-propylcarbamate
CID 87216149
tert-Butyl 3-cyano-3-fluoroazetidine-1-carboxylate
CID 91933832
tert-butyl N-(2-fluoroethyl)-N-propylcarbamate
CID 122600492
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate?
The IUPAC name of tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate (CID 163821996) is tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate is CC(C)(C)OC(=O)N(CCC#N)CCCF.
What is the InChIKey of tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate?
The InChIKey is NWEQFUUVNJELIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2O2/c1-11(2,3)16-10(15)14(8-4-6-12)9-5-7-13/h4-6,8-9H2,1-3H3.
What are the key properties of tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate?
tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate has a molecular weight of 230.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 163821996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).