tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate

C15H21NO2 — CID 143677832

IUPACtert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate
SMILESCC1=CC=C=C(CNCC(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C15H21NO2/c1-12-6-5-7-13(9-8-12)10-16-11-14(17)18-15(2,3)4/h5-6,8-9,16H,10-11H2,1-4H3
InChIKeyUGCIHWUIHBEKJJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.52
Rot. Bonds4

About tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate

tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate (PubChem CID 143677832) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate
PubChem CID143677832
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nametert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate
SMILESCC1=CC=C=C(CNCC(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C15H21NO2/c1-12-6-5-7-13(9-8-12)10-16-11-14(17)18-15(2,3)4/h5-6,8-9,16H,10-11H2,1-4H3
InChIKeyUGCIHWUIHBEKJJ-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
tert-butyl 2-[(2-hydroxy-3-methylphenyl)methylamino]acetate
CID 112607107
tert-butyl 2-[(6-methyl-3-pyridinyl)methylamino]acetate
CID 55137911
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298
tert-butyl 2-[(3-chloro-4-methylphenyl)methylamino]acetate
CID 106817005
tert-butyl 2-[(2-methylpyrimidin-4-yl)methylamino]acetate
CID 61016078
tert-butyl 2-[(1-tert-butyltriazol-4-yl)methylamino]acetate
CID 103399286
tert-butyl 2-[(3-methyl-2-pyridinyl)methylamino]acetate
CID 63305533
tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate
CID 156851267
tert-butyl 2-[[4-(methylcarbamoyl)phenyl]methylamino]acetate
CID 112731305
tert-butyl 2-[(4-butylphenyl)methylamino]acetate
CID 68600111
5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
CID 81462245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate (CID 143677832) is tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate is CC1=CC=C=C(CNCC(=O)OC(C)(C)C)C=C1.
What is the InChIKey of tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate?
The InChIKey is UGCIHWUIHBEKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-6-5-7-13(9-8-12)10-16-11-14(17)18-15(2,3)4/h5-6,8-9,16H,10-11H2,1-4H3.
What are the key properties of tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate?
tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate has a molecular weight of 247.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)methylamino]acetate is sourced from PubChem (CID 143677832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).