tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate

C19H23Cl2NO3 — CID 59256044

IUPACtert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCOC[C@]12CN(C(=O)OC(C)(C)C)C=C[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C19H23Cl2NO3/c1-17(2,3)25-16(23)22-8-7-19(10-18(19,11-22)12-24-4)13-5-6-14(20)15(21)9-13/h5-9H,10-12H2,1-4H3/t18-,19-/m0/s1
InChIKeyAKMWZBRIQWLPQL-OALUTQOASA-N
MW384.30 g/mol
LogP5.03
Rot. Bonds3

About tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate

tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate (PubChem CID 59256044) has the molecular formula C19H23Cl2NO3 and a molecular weight of 384.30 g/mol. Its IUPAC name is tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
PubChem CID59256044
Molecular FormulaC19H23Cl2NO3
Molecular Weight384.30 g/mol
Exact Mass383.11
IUPAC Nametert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCOC[C@]12CN(C(=O)OC(C)(C)C)C=C[C@@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C19H23Cl2NO3/c1-17(2,3)25-16(23)22-8-7-19(10-18(19,11-22)12-24-4)13-5-6-14(20)15(21)9-13/h5-9H,10-12H2,1-4H3/t18-,19-/m0/s1
InChIKeyAKMWZBRIQWLPQL-OALUTQOASA-N
XLogP5.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.30
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate with MolForge

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Related Compounds

benzyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 53483541
3-O-tert-butyl 1-O-ethyl (1S,6R)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate
CID 49765512
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate
CID 68762514
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-fluoro-3-azabicyclo[4.1.0]hept-4-ene-1,3-dicarboxylate
CID 70833205
Tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 70833207
tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(2,2,2-trifluoroethoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 91405345
1-[(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-en-3-yl]-2,2,2-trifluoroethanone
CID 53386570
tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate
CID 10807646
tert-butyl 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 19020692
tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxypentyl]-N-methylcarbamate
CID 21699564
3-(Cyclohexylmethyl)-5-(3,4-dichlorophenyl)-5-prop-2-enyl-1,3-oxazinan-2-one
CID 22102480
Tert-butyl 3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidine-1-carboxylate
CID 22741775

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate (CID 59256044) is tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate is COC[C@]12CN(C(=O)OC(C)(C)C)C=C[C@@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The InChIKey is AKMWZBRIQWLPQL-OALUTQOASA-N. The full InChI is InChI=1S/C19H23Cl2NO3/c1-17(2,3)25-16(23)22-8-7-19(10-18(19,11-22)12-24-4)13-5-6-14(20)15(21)9-13/h5-9H,10-12H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate?
tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate has a molecular weight of 384.30 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate is sourced from PubChem (CID 59256044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).