tert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate

C11H18FNO3 — CID 56954521

IUPACtert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate
SMILESC=C/C=C(\F)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18FNO3/c1-5-6-8(12)9(7-14)13-10(15)16-11(2,3)4/h5-6,9,14H,1,7H2,2-4H3,(H,13,15)/b8-6-/t9-/m0/s1
InChIKeyRPKLRRNHXUDKIA-XZLDQRQTSA-N
MW231.27 g/mol
LogP1.91
Rot. Bonds4

About tert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate

tert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate (PubChem CID 56954521) has the molecular formula C11H18FNO3 and a molecular weight of 231.27 g/mol. Its IUPAC name is tert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate
PubChem CID56954521
Molecular FormulaC11H18FNO3
Molecular Weight231.27 g/mol
Exact Mass231.13
IUPAC Nametert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate
SMILESC=C/C=C(\F)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H18FNO3/c1-5-6-8(12)9(7-14)13-10(15)16-11(2,3)4/h5-6,9,14H,1,7H2,2-4H3,(H,13,15)/b8-6-/t9-/m0/s1
InChIKeyRPKLRRNHXUDKIA-XZLDQRQTSA-N
XLogP1.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate (CID 56954521) is tert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate is C=C/C=C(\F)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate?
The InChIKey is RPKLRRNHXUDKIA-XZLDQRQTSA-N. The full InChI is InChI=1S/C11H18FNO3/c1-5-6-8(12)9(7-14)13-10(15)16-11(2,3)4/h5-6,9,14H,1,7H2,2-4H3,(H,13,15)/b8-6-/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate?
tert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate has a molecular weight of 231.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3Z)-3-fluoro-1-hydroxyhexa-3,5-dien-2-yl]carbamate is sourced from PubChem (CID 56954521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).