tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate

C15H18ClNO3 — CID 169467394

IUPACtert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(Cl)cc(C=O)c1
InChIInChI=1S/C15H18ClNO3/c1-15(2,3)20-14(19)17-6-4-5-11-7-12(10-18)9-13(16)8-11/h4-5,7-10H,6H2,1-3H3,(H,17,19)
InChIKeyNXRBJDDAJCFKEK-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate (PubChem CID 169467394) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate
PubChem CID169467394
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Nametert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(Cl)cc(C=O)c1
InChIInChI=1S/C15H18ClNO3/c1-15(2,3)20-14(19)17-6-4-5-11-7-12(10-18)9-13(16)8-11/h4-5,7-10H,6H2,1-3H3,(H,17,19)
InChIKeyNXRBJDDAJCFKEK-UHFFFAOYSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
CID 169467176
methyl 4-(3-chloro-5-formylphenyl)but-3-enoate
CID 170500784
tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
CID 169468365
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[3-[3-fluoro-5-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467398
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169468607
tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253317
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-(3-amino-5-methoxyphenyl)prop-2-enyl]carbamate
CID 169467584

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate (CID 169467394) is tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1cc(Cl)cc(C=O)c1.
What is the InChIKey of tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate?
The InChIKey is NXRBJDDAJCFKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-15(2,3)20-14(19)17-6-4-5-11-7-12(10-18)9-13(16)8-11/h4-5,7-10H,6H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate has a molecular weight of 295.77 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169467394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).