dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate

C14H17NO6 — CID 10541888

IUPACdimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate
SMILESCOC(=O)NC(c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H17NO6/c1-19-12(16)10(13(17)20-2)11(15-14(18)21-3)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3,(H,15,18)
InChIKeyBCPCEFULDODURQ-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.05
Rot. Bonds5

About dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate

dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate (PubChem CID 10541888) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate
PubChem CID10541888
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namedimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate
SMILESCOC(=O)NC(c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H17NO6/c1-19-12(16)10(13(17)20-2)11(15-14(18)21-3)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3,(H,15,18)
InChIKeyBCPCEFULDODURQ-UHFFFAOYSA-N
XLogP1.05
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate?
The IUPAC name of dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate (CID 10541888) is dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate is COC(=O)NC(c1ccccc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate?
The InChIKey is BCPCEFULDODURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-19-12(16)10(13(17)20-2)11(15-14(18)21-3)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3,(H,15,18).
What are the key properties of dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate?
dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate has a molecular weight of 295.29 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(methoxycarbonylamino)-phenylmethyl]propanedioate is sourced from PubChem (CID 10541888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).