tert-butyl N-[(1S)-1-cyanoethyl]carbamate

C8H14N2O2 — CID 638383

IUPACtert-butyl N-[(1S)-1-cyanoethyl]carbamate
SMILESC[C@@H](C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H14N2O2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,1-4H3,(H,10,11)/t6-/m0/s1
InChIKeyRPKPFOKNXKRFTD-LURJTMIESA-N
MW170.21 g/mol
LogP1.42
Rot. Bonds1

About tert-butyl N-[(1S)-1-cyanoethyl]carbamate

tert-butyl N-[(1S)-1-cyanoethyl]carbamate (PubChem CID 638383) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyanoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyanoethyl]carbamate
PubChem CID638383
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nametert-butyl N-[(1S)-1-cyanoethyl]carbamate
SMILESC[C@@H](C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H14N2O2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,1-4H3,(H,10,11)/t6-/m0/s1
InChIKeyRPKPFOKNXKRFTD-LURJTMIESA-N
XLogP1.42
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyanoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyanoethyl]carbamate (CID 638383) is tert-butyl N-[(1S)-1-cyanoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyanoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyanoethyl]carbamate is C[C@@H](C#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-cyanoethyl]carbamate?
The InChIKey is RPKPFOKNXKRFTD-LURJTMIESA-N. The full InChI is InChI=1S/C8H14N2O2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,1-4H3,(H,10,11)/t6-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyanoethyl]carbamate?
tert-butyl N-[(1S)-1-cyanoethyl]carbamate has a molecular weight of 170.21 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyanoethyl]carbamate is sourced from PubChem (CID 638383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).