tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate

C18H23Cl2NO2 — CID 66761816

IUPACtert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate
SMILESC=CCc1cc(Cl)c(Cl)c(CN(C(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C18H23Cl2NO2/c1-5-6-12-9-13(16(20)15(19)10-12)11-21(14-7-8-14)17(22)23-18(2,3)4/h5,9-10,14H,1,6-8,11H2,2-4H3
InChIKeyGWEBZHTXIDPQHX-UHFFFAOYSA-N
MW356.29 g/mol
LogP5.62
Rot. Bonds5

About tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate

tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate (PubChem CID 66761816) has the molecular formula C18H23Cl2NO2 and a molecular weight of 356.29 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate
PubChem CID66761816
Molecular FormulaC18H23Cl2NO2
Molecular Weight356.29 g/mol
Exact Mass355.11
IUPAC Nametert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate
SMILESC=CCc1cc(Cl)c(Cl)c(CN(C(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C18H23Cl2NO2/c1-5-6-12-9-13(16(20)15(19)10-12)11-21(14-7-8-14)17(22)23-18(2,3)4/h5,9-10,14H,1,6-8,11H2,2-4H3
InChIKeyGWEBZHTXIDPQHX-UHFFFAOYSA-N
XLogP5.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.29
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate
CID 66900731
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
tert-butyl N-[[2-chloro-5-[2-(methylcarbamoyloxy)ethyl]phenyl]methyl]-N-cyclopropylcarbamate
CID 67148615
2-methylpropyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate
CID 66895810
tert-butyl N-[2-[4-chloro-3-(hydroxymethyl)phenyl]ethyl]-N-cyclopropylcarbamate
CID 67148487
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
CID 138985574
tert-butyl N-cyclopropyl-N-[[5-(3-methoxypropyl)-2-methylphenyl]methyl]carbamate
CID 66896979
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
cyclopropyl-[(2-methyl-5-prop-2-enylphenyl)methyl]carbamic acid
CID 69014821
tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 162340809

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate (CID 66761816) is tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate is C=CCc1cc(Cl)c(Cl)c(CN(C(=O)OC(C)(C)C)C2CC2)c1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate?
The InChIKey is GWEBZHTXIDPQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2NO2/c1-5-6-12-9-13(16(20)15(19)10-12)11-21(14-7-8-14)17(22)23-18(2,3)4/h5,9-10,14H,1,6-8,11H2,2-4H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate?
tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate has a molecular weight of 356.29 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate is sourced from PubChem (CID 66761816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).