tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate

C34H44Cl4N2O5 — CID 66897111

IUPACtert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate
SMILESC=Cc1cc(Cl)c(Cl)c(CN(C(=O)OC(C)(C)C)C2CC2)c1.CC(C)(C)OC(=O)N(Cc1cc(CCO)cc(Cl)c1Cl)C1CC1
InChIInChI=1S/C17H23Cl2NO3.C17H21Cl2NO2/c1-17(2,3)23-16(22)20(13-4-5-13)10-12-8-11(6-7-21)9-14(18)15(12)19;1-5-11-8-12(15(19)14(18)9-11)10-20(13-6-7-13)16(21)22-17(2,3)4/h8-9,13,21H,4-7,10H2,1-3H3;5,8-9,13H,1,6-7,10H2,2-4H3
InChIKeyWXIIYENSTADBGW-UHFFFAOYSA-N
MW702.55 g/mol
LogP9.96
Rot. Bonds9

About tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate

tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate (PubChem CID 66897111) has the molecular formula C34H44Cl4N2O5 and a molecular weight of 702.55 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate
PubChem CID66897111
Molecular FormulaC34H44Cl4N2O5
Molecular Weight702.55 g/mol
Exact Mass700.20
IUPAC Nametert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate
SMILESC=Cc1cc(Cl)c(Cl)c(CN(C(=O)OC(C)(C)C)C2CC2)c1.CC(C)(C)OC(=O)N(Cc1cc(CCO)cc(Cl)c1Cl)C1CC1
InChIInChI=1S/C17H23Cl2NO3.C17H21Cl2NO2/c1-17(2,3)23-16(22)20(13-4-5-13)10-12-8-11(6-7-21)9-14(18)15(12)19;1-5-11-8-12(15(19)14(18)9-11)10-20(13-6-7-13)16(21)22-17(2,3)4/h8-9,13,21H,4-7,10H2,1-3H3;5,8-9,13H,1,6-7,10H2,2-4H3
InChIKeyWXIIYENSTADBGW-UHFFFAOYSA-N
XLogP9.96
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.55
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate (CID 66897111) is tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate is C=Cc1cc(Cl)c(Cl)c(CN(C(=O)OC(C)(C)C)C2CC2)c1.CC(C)(C)OC(=O)N(Cc1cc(CCO)cc(Cl)c1Cl)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate?
The InChIKey is WXIIYENSTADBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO3.C17H21Cl2NO2/c1-17(2,3)23-16(22)20(13-4-5-13)10-12-8-11(6-7-21)9-14(18)15(12)19;1-5-11-8-12(15(19)14(18)9-11)10-20(13-6-7-13)16(21)22-17(2,3)4/h8-9,13,21H,4-7,10H2,1-3H3;5,8-9,13H,1,6-7,10H2,2-4H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate?
tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate has a molecular weight of 702.55 g/mol, XLogP of 9.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-ethenylphenyl)methyl]carbamate;tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(2-hydroxyethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 66897111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).