tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate

C12H22FNO2 — CID 102278749

IUPACtert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate
SMILESC=CC(F)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H22FNO2/c1-7-9(13)10(8(2)3)14-11(15)16-12(4,5)6/h7-10H,1H2,2-6H3,(H,14,15)/t9?,10-/m0/s1
InChIKeyUKMVRYFZWKBXDG-AXDSSHIGSA-N
MW231.31 g/mol
LogP3.06
Rot. Bonds4

About tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate

tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate (PubChem CID 102278749) has the molecular formula C12H22FNO2 and a molecular weight of 231.31 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate
PubChem CID102278749
Molecular FormulaC12H22FNO2
Molecular Weight231.31 g/mol
Exact Mass231.16
IUPAC Nametert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate
SMILESC=CC(F)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C12H22FNO2/c1-7-9(13)10(8(2)3)14-11(15)16-12(4,5)6/h7-10H,1H2,2-6H3,(H,14,15)/t9?,10-/m0/s1
InChIKeyUKMVRYFZWKBXDG-AXDSSHIGSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate (CID 102278749) is tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate is C=CC(F)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate?
The InChIKey is UKMVRYFZWKBXDG-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H22FNO2/c1-7-9(13)10(8(2)3)14-11(15)16-12(4,5)6/h7-10H,1H2,2-6H3,(H,14,15)/t9?,10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate?
tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate has a molecular weight of 231.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-4-fluoro-2-methylhex-5-en-3-yl]carbamate is sourced from PubChem (CID 102278749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).