methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate

C17H21NO4 — CID 10542469

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate
SMILESCOC(=O)C(CC#Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-14(15(19)21-4)12-8-11-13-9-6-5-7-10-13/h5-7,9-10,14H,12H2,1-4H3,(H,18,20)
InChIKeySESIIDQHODUSLV-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.49
Rot. Bonds3

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate (PubChem CID 10542469) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate
PubChem CID10542469
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate
SMILESCOC(=O)C(CC#Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-14(15(19)21-4)12-8-11-13-9-6-5-7-10-13/h5-7,9-10,14H,12H2,1-4H3,(H,18,20)
InChIKeySESIIDQHODUSLV-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate (CID 10542469) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate is COC(=O)C(CC#Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate?
The InChIKey is SESIIDQHODUSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-14(15(19)21-4)12-8-11-13-9-6-5-7-10-13/h5-7,9-10,14H,12H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate has a molecular weight of 303.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-ynoate is sourced from PubChem (CID 10542469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).