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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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).