tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C18H23Cl2NO3 — CID 71024664

IUPACtert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(C1)C2(CO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H23Cl2NO3/c1-17(2,3)24-16(23)21-7-6-12-13(9-21)18(12,10-22)11-4-5-14(19)15(20)8-11/h4-5,8,12-13,22H,6-7,9-10H2,1-3H3
InChIKeySXLBFRXCIMFNFC-UHFFFAOYSA-N
MW372.29 g/mol
LogP4.11
Rot. Bonds2

About tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 71024664) has the molecular formula C18H23Cl2NO3 and a molecular weight of 372.29 g/mol. Its IUPAC name is tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID71024664
Molecular FormulaC18H23Cl2NO3
Molecular Weight372.29 g/mol
Exact Mass371.11
IUPAC Nametert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(C1)C2(CO)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H23Cl2NO3/c1-17(2,3)24-16(23)21-7-6-12-13(9-21)18(12,10-22)11-4-5-14(19)15(20)8-11/h4-5,8,12-13,22H,6-7,9-10H2,1-3H3
InChIKeySXLBFRXCIMFNFC-UHFFFAOYSA-N
XLogP4.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,6S,7S)-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024668
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 1-(3,4-dichlorophenyl)-6-[(Z)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 87173597
(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91343173
tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate
CID 107093075
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate
CID 163711978
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
CID 87531508
(3S,4S)-3-(3,4-dichlorophenyl)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91012008
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 71024664) is tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2C(C1)C2(CO)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is SXLBFRXCIMFNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2NO3/c1-17(2,3)24-16(23)21-7-6-12-13(9-21)18(12,10-22)11-4-5-14(19)15(20)8-11/h4-5,8,12-13,22H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 372.29 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 71024664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).