methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate

C14H17NO5 — CID 16759387

IUPACmethyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate
SMILESCOC(=O)NC(c1ccccc1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C14H17NO5/c1-9(16)11(13(17)19-2)12(15-14(18)20-3)10-7-5-4-6-8-10/h4-8,11-12H,1-3H3,(H,15,18)
InChIKeyLDNLRYSOHZHTPO-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.46
Rot. Bonds5

About methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate

methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate (PubChem CID 16759387) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate
PubChem CID16759387
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate
SMILESCOC(=O)NC(c1ccccc1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C14H17NO5/c1-9(16)11(13(17)19-2)12(15-14(18)20-3)10-7-5-4-6-8-10/h4-8,11-12H,1-3H3,(H,15,18)
InChIKeyLDNLRYSOHZHTPO-UHFFFAOYSA-N
XLogP1.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate (CID 16759387) is methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate is COC(=O)NC(c1ccccc1)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate?
The InChIKey is LDNLRYSOHZHTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(16)11(13(17)19-2)12(15-14(18)20-3)10-7-5-4-6-8-10/h4-8,11-12H,1-3H3,(H,15,18).
What are the key properties of methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate?
methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate has a molecular weight of 279.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(methoxycarbonylamino)-phenylmethyl]-3-oxobutanoate is sourced from PubChem (CID 16759387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).