methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate

C22H23NO6 — CID 164789152

IUPACmethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate
SMILESC#CCOc1cc(C(=O)OC)cc(OCC#C)c1C#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H23NO6/c1-7-12-27-18-14-16(20(24)26-6)15-19(28-13-8-2)17(18)10-9-11-23-21(25)29-22(3,4)5/h1-2,14-15H,11-13H2,3-6H3,(H,23,25)
InChIKeyJPNDZHAIHGVDHI-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.37
Rot. Bonds6

About methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate

methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate (PubChem CID 164789152) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate
PubChem CID164789152
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Namemethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate
SMILESC#CCOc1cc(C(=O)OC)cc(OCC#C)c1C#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H23NO6/c1-7-12-27-18-14-16(20(24)26-6)15-19(28-13-8-2)17(18)10-9-11-23-21(25)29-22(3,4)5/h1-2,14-15H,11-13H2,3-6H3,(H,23,25)
InChIKeyJPNDZHAIHGVDHI-UHFFFAOYSA-N
XLogP2.37
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate with MolForge

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Related Compounds

tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate
CID 175868125
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate
CID 91310653
methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
methyl 3-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
CID 11324372
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid
CID 22247010
methyl 5-acetamido-2-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 129028983
tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate
CID 176956925
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 102004963
[1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate
CID 146356140

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate?
The IUPAC name of methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate (CID 164789152) is methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate.
What is the SMILES notation for methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate?
The canonical SMILES for methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate is C#CCOc1cc(C(=O)OC)cc(OCC#C)c1C#CCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate?
The InChIKey is JPNDZHAIHGVDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-7-12-27-18-14-16(20(24)26-6)15-19(28-13-8-2)17(18)10-9-11-23-21(25)29-22(3,4)5/h1-2,14-15H,11-13H2,3-6H3,(H,23,25).
What are the key properties of methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate?
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate has a molecular weight of 397.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate is sourced from PubChem (CID 164789152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).