[2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate

C16H21NO3 — CID 2631835

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)NC2CC2)cc1
InChIInChI=1S/C16H21NO3/c1-16(2,3)12-6-4-11(5-7-12)15(19)20-10-14(18)17-13-8-9-13/h4-7,13H,8-10H2,1-3H3,(H,17,18)
InChIKeyGGAYQSBUWABGCN-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.42
Rot. Bonds4

About [2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate

[2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 2631835) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID2631835
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)NC2CC2)cc1
InChIInChI=1S/C16H21NO3/c1-16(2,3)12-6-4-11(5-7-12)15(19)20-10-14(18)17-13-8-9-13/h4-7,13H,8-10H2,1-3H3,(H,17,18)
InChIKeyGGAYQSBUWABGCN-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate (CID 2631835) is [2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCC(=O)NC2CC2)cc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is GGAYQSBUWABGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)12-6-4-11(5-7-12)15(19)20-10-14(18)17-13-8-9-13/h4-7,13H,8-10H2,1-3H3,(H,17,18).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 275.35 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 2631835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).