tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

C17H22ClNO3 — CID 87551044

IUPACtert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(Cc3ccc(Cl)cc3)OC2C1
InChIInChI=1S/C17H22ClNO3/c1-16(2,3)22-15(20)19-9-8-17(14(11-19)21-17)10-12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3
InChIKeyXOKUNEQDPYZXTI-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 87551044) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID87551044
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Nametert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(Cc3ccc(Cl)cc3)OC2C1
InChIInChI=1S/C17H22ClNO3/c1-16(2,3)22-15(20)19-9-8-17(14(11-19)21-17)10-12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3
InChIKeyXOKUNEQDPYZXTI-UHFFFAOYSA-N
XLogP3.66
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054627
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
tert-butyl 4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyanopiperidine-1-carboxylate
CID 161437223
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 166834739
tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate
CID 130439975
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride
CID 159190787
tert-butyl 4-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 87551044) is tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(Cc3ccc(Cl)cc3)OC2C1.
What is the InChIKey of tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is XOKUNEQDPYZXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-16(2,3)22-15(20)19-9-8-17(14(11-19)21-17)10-12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 323.82 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 87551044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).