tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate

C14H21ClFNO3 — CID 130349769

IUPACtert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate
SMILESC=C(Cl)/C(F)=C(\C=C/C)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21ClFNO3/c1-6-7-10(12(16)9(2)15)11(8-18)17-13(19)20-14(3,4)5/h6-7,11,18H,2,8H2,1,3-5H3,(H,17,19)/b7-6-,12-10-
InChIKeyZEEJMIJIWZDIOZ-CEHXRRPISA-N
MW305.78 g/mol
LogP3.42
Rot. Bonds5

About tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate

tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate (PubChem CID 130349769) has the molecular formula C14H21ClFNO3 and a molecular weight of 305.78 g/mol. Its IUPAC name is tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate
PubChem CID130349769
Molecular FormulaC14H21ClFNO3
Molecular Weight305.78 g/mol
Exact Mass305.12
IUPAC Nametert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate
SMILESC=C(Cl)/C(F)=C(\C=C/C)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21ClFNO3/c1-6-7-10(12(16)9(2)15)11(8-18)17-13(19)20-14(3,4)5/h6-7,11,18H,2,8H2,1,3-5H3,(H,17,19)/b7-6-,12-10-
InChIKeyZEEJMIJIWZDIOZ-CEHXRRPISA-N
XLogP3.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 75431956
CID 75431956
CID 142559315
CID 142559315
CID 121226779
CID 121226779
CID 56954521
CID 56954521
CID 91941453
CID 91941453
CID 97300100
CID 97300100
CID 123328273
CID 123328273
CID 123433802
CID 123433802
CID 131748545
CID 131748545
CID 141072802
CID 141072802
CID 143641006
CID 143641006
CID 144599023
CID 144599023

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate (CID 130349769) is tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate is C=C(Cl)/C(F)=C(\C=C/C)C(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate?
The InChIKey is ZEEJMIJIWZDIOZ-CEHXRRPISA-N. The full InChI is InChI=1S/C14H21ClFNO3/c1-6-7-10(12(16)9(2)15)11(8-18)17-13(19)20-14(3,4)5/h6-7,11,18H,2,8H2,1,3-5H3,(H,17,19)/b7-6-,12-10-.
What are the key properties of tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate?
tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate has a molecular weight of 305.78 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3Z)-5-chloro-4-fluoro-1-hydroxy-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]carbamate is sourced from PubChem (CID 130349769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).