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

C18H21Cl2NO3 — CID 59256028

IUPACtert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC2(c3ccc(Cl)c(Cl)c3)C[C@]2(CO)C1
InChIInChI=1S/C18H21Cl2NO3/c1-16(2,3)24-15(23)21-7-6-18(9-17(18,10-21)11-22)12-4-5-13(19)14(20)8-12/h4-8,22H,9-11H2,1-3H3/t17-,18?/m1/s1
InChIKeySOAROBRSBJBNFO-QNSVNVJESA-N
MW370.28 g/mol
LogP4.38
Rot. Bonds2

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

tert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate (PubChem CID 59256028) has the molecular formula C18H21Cl2NO3 and a molecular weight of 370.28 g/mol. Its IUPAC name is tert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
PubChem CID59256028
Molecular FormulaC18H21Cl2NO3
Molecular Weight370.28 g/mol
Exact Mass369.09
IUPAC Nametert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC2(c3ccc(Cl)c(Cl)c3)C[C@]2(CO)C1
InChIInChI=1S/C18H21Cl2NO3/c1-16(2,3)24-15(23)21-7-6-18(9-17(18,10-21)11-22)12-4-5-13(19)14(20)8-12/h4-8,22H,9-11H2,1-3H3/t17-,18?/m1/s1
InChIKeySOAROBRSBJBNFO-QNSVNVJESA-N
XLogP4.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59255991
tert-butyl (1R,6S,7S)-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024668
tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024664
tert-butyl (1S,6S)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-2-oxo-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59187081
tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256002
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 70833208
tert-butyl 3-benzyl-3-hydroxy-2H-pyrrole-1-carboxylate
CID 175304795
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5-methoxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 70833359
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 tert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The IUPAC name of tert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate (CID 59256028) is tert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate.
What is the SMILES notation for tert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The canonical SMILES for tert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate is CC(C)(C)OC(=O)N1C=CC2(c3ccc(Cl)c(Cl)c3)C[C@]2(CO)C1.
What is the InChIKey of tert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The InChIKey is SOAROBRSBJBNFO-QNSVNVJESA-N. The full InChI is InChI=1S/C18H21Cl2NO3/c1-16(2,3)24-15(23)21-7-6-18(9-17(18,10-21)11-22)12-4-5-13(19)14(20)8-12/h4-8,22H,9-11H2,1-3H3/t17-,18?/m1/s1.
What are the key properties of tert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate?
tert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate has a molecular weight of 370.28 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate is sourced from PubChem (CID 59256028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).