methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C12H23NO4 — CID 89053019

IUPACmethyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCN(CCCC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-13(9-7-8-10(14)16-5)11(15)17-12(2,3)4/h6-9H2,1-5H3
InChIKeyJEBKKZQNOALEDK-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.20
Rot. Bonds5

About methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 89053019) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID89053019
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCN(CCCC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-13(9-7-8-10(14)16-5)11(15)17-12(2,3)4/h6-9H2,1-5H3
InChIKeyJEBKKZQNOALEDK-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 89053019) is methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CCN(CCCC(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is JEBKKZQNOALEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-13(9-7-8-10(14)16-5)11(15)17-12(2,3)4/h6-9H2,1-5H3.
What are the key properties of methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 245.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 89053019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).