tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate

C11H21N3O3 — CID 102730779

IUPACtert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(C#N)NCCO
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(16)14-5-4-9(8-12)13-6-7-15/h9,13,15H,4-7H2,1-3H3,(H,14,16)
InChIKeyGMGZXYKQEMMQQI-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.38
Rot. Bonds6

About tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate

tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate (PubChem CID 102730779) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate
PubChem CID102730779
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Nametert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(C#N)NCCO
InChIInChI=1S/C11H21N3O3/c1-11(2,3)17-10(16)14-5-4-9(8-12)13-6-7-15/h9,13,15H,4-7H2,1-3H3,(H,14,16)
InChIKeyGMGZXYKQEMMQQI-UHFFFAOYSA-N
XLogP0.38
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate (CID 102730779) is tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCC(C#N)NCCO.
What is the InChIKey of tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate?
The InChIKey is GMGZXYKQEMMQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-11(2,3)17-10(16)14-5-4-9(8-12)13-6-7-15/h9,13,15H,4-7H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate?
tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate has a molecular weight of 243.31 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyano-3-(2-hydroxyethylamino)propyl]carbamate is sourced from PubChem (CID 102730779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).