methyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate

C13H26N2O3 — CID 79392477

IUPACmethyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate
SMILESCOC(=O)C(C)C(C)NCCCN1CCOCC1
InChIInChI=1S/C13H26N2O3/c1-11(13(16)17-3)12(2)14-5-4-6-15-7-9-18-10-8-15/h11-12,14H,4-10H2,1-3H3
InChIKeyPTRGRAZECBPQHU-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.50
Rot. Bonds7

About methyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate

methyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate (PubChem CID 79392477) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate
PubChem CID79392477
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate
SMILESCOC(=O)C(C)C(C)NCCCN1CCOCC1
InChIInChI=1S/C13H26N2O3/c1-11(13(16)17-3)12(2)14-5-4-6-15-7-9-18-10-8-15/h11-12,14H,4-10H2,1-3H3
InChIKeyPTRGRAZECBPQHU-UHFFFAOYSA-N
XLogP0.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(3-morpholin-4-ylpropylamino)propanoate
CID 66336839
N-methyl-2-(3-morpholin-4-ylpropylamino)propanamide
CID 43236781
2-(3-morpholin-4-ylpropylamino)-N-propan-2-ylpropanamide
CID 43236665
ethyl 2-(3-morpholin-4-ylpropylamino)pentanoate
CID 83038145
methyl 4-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate
CID 5027932
2-amino-3-methoxy-N-(3-morpholin-4-ylpropyl)propanamide
CID 81081646
methyl 3-(2-morpholin-4-ylethylamino)butanoate
CID 43536761
(2S)-2-amino-4-methyl-N-(3-morpholin-4-ylpropyl)pentanamide
CID 61148304
(2S)-2-amino-4-methyl-N-(3-morpholin-4-ylpropyl)pentanamide;dihydrochloride
CID 119827262
ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
2-(3-morpholin-4-ylpropylamino)-1-phenylpropan-1-one
CID 82100038
1-morpholin-4-yl-N-(3-pyrrolidin-1-ylpropyl)propan-2-amine
CID 54965105

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate?
The IUPAC name of methyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate (CID 79392477) is methyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate.
What is the SMILES notation for methyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate?
The canonical SMILES for methyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate is COC(=O)C(C)C(C)NCCCN1CCOCC1.
What is the InChIKey of methyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate?
The InChIKey is PTRGRAZECBPQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-11(13(16)17-3)12(2)14-5-4-6-15-7-9-18-10-8-15/h11-12,14H,4-10H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate?
methyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate has a molecular weight of 258.36 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(3-morpholin-4-ylpropylamino)butanoate is sourced from PubChem (CID 79392477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).