ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C12H23NO4 — CID 134521180

IUPACethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCOC(=O)CC(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-7-16-10(14)8-9(2)13(6)11(15)17-12(3,4)5/h9H,7-8H2,1-6H3
InChIKeyLLRZROCMMFWKBE-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.19
Rot. Bonds4

About ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 134521180) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID134521180
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCOC(=O)CC(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-7-16-10(14)8-9(2)13(6)11(15)17-12(3,4)5/h9H,7-8H2,1-6H3
InChIKeyLLRZROCMMFWKBE-UHFFFAOYSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 134521180) is ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CCOC(=O)CC(C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is LLRZROCMMFWKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-7-16-10(14)8-9(2)13(6)11(15)17-12(3,4)5/h9H,7-8H2,1-6H3.
What are the key properties of ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 245.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 134521180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).