methyl 3-(propan-2-ylamino)butanoate

C8H17NO2 — CID 12636117

IUPACmethyl 3-(propan-2-ylamino)butanoate
SMILESCOC(=O)CC(C)NC(C)C
InChIInChI=1S/C8H17NO2/c1-6(2)9-7(3)5-8(10)11-4/h6-7,9H,5H2,1-4H3
InChIKeyJJDYJOPITCJGOU-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.94
Rot. Bonds4

About methyl 3-(propan-2-ylamino)butanoate

methyl 3-(propan-2-ylamino)butanoate (PubChem CID 12636117) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is methyl 3-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(propan-2-ylamino)butanoate
PubChem CID12636117
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Namemethyl 3-(propan-2-ylamino)butanoate
SMILESCOC(=O)CC(C)NC(C)C
InChIInChI=1S/C8H17NO2/c1-6(2)9-7(3)5-8(10)11-4/h6-7,9H,5H2,1-4H3
InChIKeyJJDYJOPITCJGOU-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-[(propan-2-yl)amino]propanoate
CID 12774812
Ethyl 3-((propan-2-yl)amino)propanoate
CID 12636111
Ethyl 3-(methylamino)butanoate
CID 10396954
Methyl N-ethyl-beta-alaninate
CID 76973
N-Cyclopropyl-beta-alanine methyl ester
CID 13041902
Ethyl 3-(cyclopropylamino)propanoate
CID 13456042
Methyl 3-((oxan-4-yl)amino)propanoate
CID 43608622
methyl (3R)-3-(methylamino)butanoate hydrochloride
CID 134280565
N-(1,1-Dimethylethyl)-beta-alanine methyl ester
CID 13530187
Methyl 3-(butylamino)propanoate
CID 15828524
Ethyl 3-(propylamino)butanoate
CID 242423
Methyl 3-((3-methoxy-3-oxopropyl)amino)propanoate
CID 228222

Frequently Asked Questions

What is the IUPAC name of methyl 3-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 3-(propan-2-ylamino)butanoate (CID 12636117) is methyl 3-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 3-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 3-(propan-2-ylamino)butanoate is COC(=O)CC(C)NC(C)C.
What is the InChIKey of methyl 3-(propan-2-ylamino)butanoate?
The InChIKey is JJDYJOPITCJGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-6(2)9-7(3)5-8(10)11-4/h6-7,9H,5H2,1-4H3.
What are the key properties of methyl 3-(propan-2-ylamino)butanoate?
methyl 3-(propan-2-ylamino)butanoate has a molecular weight of 159.23 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(propan-2-ylamino)butanoate is sourced from PubChem (CID 12636117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).