tert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate

C13H21FN2O2 — CID 102588732

IUPACtert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)/C(F)=C/CC#N
InChIInChI=1S/C13H21FN2O2/c1-9(2)11(10(14)7-6-8-15)16-12(17)18-13(3,4)5/h7,9,11H,6H2,1-5H3,(H,16,17)/b10-7-/t11-/m0/s1
InChIKeyRRHFHFMNHYAJNQ-BRNRAETOSA-N
MW256.32 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate

tert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate (PubChem CID 102588732) has the molecular formula C13H21FN2O2 and a molecular weight of 256.32 g/mol. Its IUPAC name is tert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate
PubChem CID102588732
Molecular FormulaC13H21FN2O2
Molecular Weight256.32 g/mol
Exact Mass256.16
IUPAC Nametert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)/C(F)=C/CC#N
InChIInChI=1S/C13H21FN2O2/c1-9(2)11(10(14)7-6-8-15)16-12(17)18-13(3,4)5/h7,9,11H,6H2,1-5H3,(H,16,17)/b10-7-/t11-/m0/s1
InChIKeyRRHFHFMNHYAJNQ-BRNRAETOSA-N
XLogP3.30
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate (CID 102588732) is tert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)/C(F)=C/CC#N.
What is the InChIKey of tert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate?
The InChIKey is RRHFHFMNHYAJNQ-BRNRAETOSA-N. The full InChI is InChI=1S/C13H21FN2O2/c1-9(2)11(10(14)7-6-8-15)16-12(17)18-13(3,4)5/h7,9,11H,6H2,1-5H3,(H,16,17)/b10-7-/t11-/m0/s1.
What are the key properties of tert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate?
tert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate has a molecular weight of 256.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,3S)-6-cyano-4-fluoro-2-methylhex-4-en-3-yl]carbamate is sourced from PubChem (CID 102588732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).