[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate

C15H18N2O5 — CID 2504422

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C15H18N2O5/c1-10(2)7-16-15(21)17-13(19)9-22-14(20)12-5-3-11(8-18)4-6-12/h3-6,8,10H,7,9H2,1-2H3,(H2,16,17,19,21)
InChIKeyXCKOIVFEQXXGLB-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.14
Rot. Bonds6

About [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 2504422) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
PubChem CID2504422
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C15H18N2O5/c1-10(2)7-16-15(21)17-13(19)9-22-14(20)12-5-3-11(8-18)4-6-12/h3-6,8,10H,7,9H2,1-2H3,(H2,16,17,19,21)
InChIKeyXCKOIVFEQXXGLB-UHFFFAOYSA-N
XLogP1.14
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538101
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2527547
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985884
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 18229054
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790099
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504377
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504373
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646997
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 7670116
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021673
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615149

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate (CID 2504422) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate is CC(C)CNC(=O)NC(=O)COC(=O)c1ccc(C=O)cc1.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is XCKOIVFEQXXGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-10(2)7-16-15(21)17-13(19)9-22-14(20)12-5-3-11(8-18)4-6-12/h3-6,8,10H,7,9H2,1-2H3,(H2,16,17,19,21).
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 306.32 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2504422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).