tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C18H22Cl2N2O3 — CID 164861803

IUPACtert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl2N2O3/c1-18(2,3)25-17(24)22-9-12-7-13(22)8-21(12)10-16(23)11-4-5-14(19)15(20)6-11/h4-6,12-13H,7-10H2,1-3H3
InChIKeyGTGALQSPJUHQCI-UHFFFAOYSA-N
MW385.29 g/mol
LogP3.87
Rot. Bonds3

About tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164861803) has the molecular formula C18H22Cl2N2O3 and a molecular weight of 385.29 g/mol. Its IUPAC name is tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164861803
Molecular FormulaC18H22Cl2N2O3
Molecular Weight385.29 g/mol
Exact Mass384.10
IUPAC Nametert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H22Cl2N2O3/c1-18(2,3)25-17(24)22-9-12-7-13(22)8-21(12)10-16(23)11-4-5-14(19)15(20)6-11/h4-6,12-13H,7-10H2,1-3H3
InChIKeyGTGALQSPJUHQCI-UHFFFAOYSA-N
XLogP3.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59229809
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl 5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906366
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl (1S,4S)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177249789
tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66877515
tert-butyl (1R,4R)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177948
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 175984564
tert-butyl 5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 84815562
(2R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164861803) is tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GTGALQSPJUHQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O3/c1-18(2,3)25-17(24)22-9-12-7-13(22)8-21(12)10-16(23)11-4-5-14(19)15(20)6-11/h4-6,12-13H,7-10H2,1-3H3.
What are the key properties of tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 385.29 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(3,4-dichlorophenyl)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164861803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).