methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H23NO2 — CID 58339568

IUPACmethyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1NCCC(C)C
InChIInChI=1S/C14H23NO2/c1-9(2)6-7-15-13-11-5-4-10(8-11)12(13)14(16)17-3/h4-5,9-13,15H,6-8H2,1-3H3
InChIKeyOYRPCZCXSJGWBW-UHFFFAOYSA-N
MW237.34 g/mol
LogP1.99
Rot. Bonds5

About methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58339568) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58339568
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namemethyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)C1C2C=CC(C2)C1NCCC(C)C
InChIInChI=1S/C14H23NO2/c1-9(2)6-7-15-13-11-5-4-10(8-11)12(13)14(16)17-3/h4-5,9-13,15H,6-8H2,1-3H3
InChIKeyOYRPCZCXSJGWBW-UHFFFAOYSA-N
XLogP1.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58339568) is methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)C1C2C=CC(C2)C1NCCC(C)C.
What is the InChIKey of methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OYRPCZCXSJGWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-9(2)6-7-15-13-11-5-4-10(8-11)12(13)14(16)17-3/h4-5,9-13,15H,6-8H2,1-3H3.
What are the key properties of methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylbutylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58339568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).