methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate

C19H25NO4 — CID 171843917

IUPACmethyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
SMILESCOC(=O)c1cccc(C#CCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-13-8-6-5-7-10-15-11-9-12-16(14-15)17(21)23-4/h9,11-12,14H,5-6,8,13H2,1-4H3,(H,20,22)
InChIKeyXOPUDAWPXPQHRD-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.52
Rot. Bonds5

About methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate

methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate (PubChem CID 171843917) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
PubChem CID171843917
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namemethyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
SMILESCOC(=O)c1cccc(C#CCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-13-8-6-5-7-10-15-11-9-12-16(14-15)17(21)23-4/h9,11-12,14H,5-6,8,13H2,1-4H3,(H,20,22)
InChIKeyXOPUDAWPXPQHRD-UHFFFAOYSA-N
XLogP3.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate with MolForge

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Related Compounds

tert-butyl N-(7-phenylhept-6-ynyl)carbamate
CID 12035507
tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
CID 170463464
tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate
CID 66628868
dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate
CID 10625322
methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
CID 170473312
methyl 3-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]benzoate
CID 161118645
methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate
CID 21191174
dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate
CID 10719366
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
methyl 3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1H-pyrazol-2-ium-4-yl]benzoate
CID 163738674

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate?
The IUPAC name of methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate (CID 171843917) is methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate.
What is the SMILES notation for methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate?
The canonical SMILES for methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate is COC(=O)c1cccc(C#CCCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate?
The InChIKey is XOPUDAWPXPQHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-19(2,3)24-18(22)20-13-8-6-5-7-10-15-11-9-12-16(14-15)17(21)23-4/h9,11-12,14H,5-6,8,13H2,1-4H3,(H,20,22).
What are the key properties of methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate?
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate has a molecular weight of 331.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate is sourced from PubChem (CID 171843917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).