ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C11H21NO4 — CID 22406406

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-6-15-9(13)7-8(2)12-10(14)16-11(3,4)5/h8H,6-7H2,1-5H3,(H,12,14)
InChIKeyMQLFFYVXNZGOTC-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.85
Rot. Bonds4

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 22406406) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID22406406
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-6-15-9(13)7-8(2)12-10(14)16-11(3,4)5/h8H,6-7H2,1-5H3,(H,12,14)
InChIKeyMQLFFYVXNZGOTC-UHFFFAOYSA-N
XLogP1.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 22406406) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)CC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is MQLFFYVXNZGOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-6-15-9(13)7-8(2)12-10(14)16-11(3,4)5/h8H,6-7H2,1-5H3,(H,12,14).
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 231.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 22406406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).