1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C18H21Cl2NO2 — CID 68852014

IUPAC1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC=CC1(c2ccc(Cl)c(Cl)c2)C2CN(C(=O)O)CC21C(C)(C)C
InChIInChI=1S/C18H21Cl2NO2/c1-5-17(11-6-7-12(19)13(20)8-11)14-9-21(15(22)23)10-18(14,17)16(2,3)4/h5-8,14H,1,9-10H2,2-4H3,(H,22,23)
InChIKeyOGFTYGZPNLEDTF-UHFFFAOYSA-N
MW354.28 g/mol
LogP5.07
Rot. Bonds2

About 1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 68852014) has the molecular formula C18H21Cl2NO2 and a molecular weight of 354.28 g/mol. Its IUPAC name is 1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID68852014
Molecular FormulaC18H21Cl2NO2
Molecular Weight354.28 g/mol
Exact Mass353.09
IUPAC Name1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC=CC1(c2ccc(Cl)c(Cl)c2)C2CN(C(=O)O)CC21C(C)(C)C
InChIInChI=1S/C18H21Cl2NO2/c1-5-17(11-6-7-12(19)13(20)8-11)14-9-21(15(22)23)10-18(14,17)16(2,3)4/h5-8,14H,1,9-10H2,2-4H3,(H,22,23)
InChIKeyOGFTYGZPNLEDTF-UHFFFAOYSA-N
XLogP5.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.28
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-3a-(3,4-dichlorophenyl)-5,5-difluoro-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 141279668
(2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid
CID 66975497
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68544739
tert-butyl 1-(3,4-dichlorophenyl)-6-[(Z)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 87173597
tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024664
tert-butyl (1R,6S,7S)-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024668
2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68870695
2,2-bis(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 174934692
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
CID 87531508
tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 141279673

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 68852014) is 1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is C=CC1(c2ccc(Cl)c(Cl)c2)C2CN(C(=O)O)CC21C(C)(C)C.
What is the InChIKey of 1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is OGFTYGZPNLEDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO2/c1-5-17(11-6-7-12(19)13(20)8-11)14-9-21(15(22)23)10-18(14,17)16(2,3)4/h5-8,14H,1,9-10H2,2-4H3,(H,22,23).
What are the key properties of 1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 354.28 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(3,4-dichlorophenyl)-6-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 68852014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).