methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate

C15H19NO3 — CID 80715814

IUPACmethyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CC3CCC2O3)cc1
InChIInChI=1S/C15H19NO3/c1-18-15(17)11-4-2-10(3-5-11)9-16-13-8-12-6-7-14(13)19-12/h2-5,12-14,16H,6-9H2,1H3
InChIKeyGOOGZEHWOCGTNS-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.88
Rot. Bonds4

About methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate

methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate (PubChem CID 80715814) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate
PubChem CID80715814
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CC3CCC2O3)cc1
InChIInChI=1S/C15H19NO3/c1-18-15(17)11-4-2-10(3-5-11)9-16-13-8-12-6-7-14(13)19-12/h2-5,12-14,16H,6-9H2,1H3
InChIKeyGOOGZEHWOCGTNS-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate with MolForge

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Related Compounds

N-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenyl]acetamide
CID 80602105
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
2,6-dimethyl-4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenol
CID 80714508
N-[(4-fluoro-3-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602681
methyl 5-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]furan-2-carboxylate
CID 103258490
methyl 4-[[(2-cyanocyclopentyl)amino]methyl]benzoate
CID 62960921
methyl 4-[[(2-oxooxolan-3-yl)amino]methyl]benzoate
CID 43823979
N-[(1-ethylpyrrol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80714455
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
N-[(3,4,5-trifluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80602479
methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate
CID 75516263

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate (CID 80715814) is methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate is COC(=O)c1ccc(CNC2CC3CCC2O3)cc1.
What is the InChIKey of methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate?
The InChIKey is GOOGZEHWOCGTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-18-15(17)11-4-2-10(3-5-11)9-16-13-8-12-6-7-14(13)19-12/h2-5,12-14,16H,6-9H2,1H3.
What are the key properties of methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate?
methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate has a molecular weight of 261.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]benzoate is sourced from PubChem (CID 80715814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).