dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate

C23H31NO6 — CID 16758982

IUPACdimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate
SMILESCCCCCCCC#Cc1ccccc1C(NC(=O)OC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C23H31NO6/c1-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)20(24-23(27)30-4)19(21(25)28-2)22(26)29-3/h12-13,15-16,19-20H,5-10H2,1-4H3,(H,24,27)
InChIKeyTUTSNPUQCJOVLY-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.76
Rot. Bonds10

About dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate

dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate (PubChem CID 16758982) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate
PubChem CID16758982
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Namedimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate
SMILESCCCCCCCC#Cc1ccccc1C(NC(=O)OC)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C23H31NO6/c1-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)20(24-23(27)30-4)19(21(25)28-2)22(26)29-3/h12-13,15-16,19-20H,5-10H2,1-4H3,(H,24,27)
InChIKeyTUTSNPUQCJOVLY-UHFFFAOYSA-N
XLogP3.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate (CID 16758982) is dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate is CCCCCCCC#Cc1ccccc1C(NC(=O)OC)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate?
The InChIKey is TUTSNPUQCJOVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6/c1-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)20(24-23(27)30-4)19(21(25)28-2)22(26)29-3/h12-13,15-16,19-20H,5-10H2,1-4H3,(H,24,27).
What are the key properties of dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate?
dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate has a molecular weight of 417.50 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(methoxycarbonylamino)-(2-non-1-ynylphenyl)methyl]propanedioate is sourced from PubChem (CID 16758982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).