ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate

C13H27NO2 — CID 102905223

IUPACethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate
SMILESCCOC(=O)C(C)NCC(C(C)C)C(C)C
InChIInChI=1S/C13H27NO2/c1-7-16-13(15)11(6)14-8-12(9(2)3)10(4)5/h9-12,14H,7-8H2,1-6H3
InChIKeySYOKLUSAMLDDCZ-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.46
Rot. Bonds7

About ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate

ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate (PubChem CID 102905223) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate
PubChem CID102905223
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate
SMILESCCOC(=O)C(C)NCC(C(C)C)C(C)C
InChIInChI=1S/C13H27NO2/c1-7-16-13(15)11(6)14-8-12(9(2)3)10(4)5/h9-12,14H,7-8H2,1-6H3
InChIKeySYOKLUSAMLDDCZ-UHFFFAOYSA-N
XLogP2.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-ethoxypropylamino)propanoate
CID 115663940
ethyl 2-[(3-amino-2-methyl-3-oxopropyl)amino]propanoate
CID 61498686
ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]propanoate
CID 63964742
ethyl (2S)-2-(propan-2-ylamino)propanoate
CID 45086712
CID 172703702
CID 172703702
ethyl 2-[2-(2-hydroxyethyl)pentylamino]propanoate
CID 106115101
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952
ethyl 2-(3-ethylpentan-2-ylamino)propanoate
CID 63836704
ethyl (2S)-2-(2-ethoxyethylamino)propanoate
CID 88726187
ethyl (2R)-2-(3-chloropropylamino)propanoate
CID 58382925
ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442062

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate?
The IUPAC name of ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate (CID 102905223) is ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate is CCOC(=O)C(C)NCC(C(C)C)C(C)C.
What is the InChIKey of ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate?
The InChIKey is SYOKLUSAMLDDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-7-16-13(15)11(6)14-8-12(9(2)3)10(4)5/h9-12,14H,7-8H2,1-6H3.
What are the key properties of ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate?
ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate has a molecular weight of 229.36 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate is sourced from PubChem (CID 102905223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).