methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate

C16H18N2O3 — CID 139770876

IUPACmethyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate
SMILESCNc1onc2c1CCC(c1ccc(C(=O)OC)cc1)C2
InChIInChI=1S/C16H18N2O3/c1-17-15-13-8-7-12(9-14(13)18-21-15)10-3-5-11(6-4-10)16(19)20-2/h3-6,12,17H,7-9H2,1-2H3
InChIKeyATYYMCOGGFCQHJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.78
Rot. Bonds3

About methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate

methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate (PubChem CID 139770876) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate
PubChem CID139770876
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate
SMILESCNc1onc2c1CCC(c1ccc(C(=O)OC)cc1)C2
InChIInChI=1S/C16H18N2O3/c1-17-15-13-8-7-12(9-14(13)18-21-15)10-3-5-11(6-4-10)16(19)20-2/h3-6,12,17H,7-9H2,1-2H3
InChIKeyATYYMCOGGFCQHJ-UHFFFAOYSA-N
XLogP2.78
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate with MolForge

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Related Compounds

1-[4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]phenyl]ethanone
CID 139770929
1-[4-(3-amino-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)phenyl]ethanone
CID 139771129
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate
CID 42604041
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate
CID 102064566
methyl 4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)benzoate
CID 59323707
methyl 4-[(4R,7S)-7-(4-hydroxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate
CID 135906162
methyl 4-[(4R,7S)-3-methyl-5-oxo-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate
CID 136762039

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate?
The IUPAC name of methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate (CID 139770876) is methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate?
The canonical SMILES for methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate is CNc1onc2c1CCC(c1ccc(C(=O)OC)cc1)C2.
What is the InChIKey of methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate?
The InChIKey is ATYYMCOGGFCQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-17-15-13-8-7-12(9-14(13)18-21-15)10-3-5-11(6-4-10)16(19)20-2/h3-6,12,17H,7-9H2,1-2H3.
What are the key properties of methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate?
methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(methylamino)-4,5,6,7-tetrahydro-2,1-benzoxazol-6-yl]benzoate is sourced from PubChem (CID 139770876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).