butyl 3-(2,2-dihydroxyethylamino)propanoate

C9H19NO4 — CID 175171291

IUPACbutyl 3-(2,2-dihydroxyethylamino)propanoate
SMILESCCCCOC(=O)CCNCC(O)O
InChIInChI=1S/C9H19NO4/c1-2-3-6-14-9(13)4-5-10-7-8(11)12/h8,10-12H,2-7H2,1H3
InChIKeyMPIAYAIXLXOTEG-UHFFFAOYSA-N
MW205.25 g/mol
LogP-0.38
Rot. Bonds8

About butyl 3-(2,2-dihydroxyethylamino)propanoate

butyl 3-(2,2-dihydroxyethylamino)propanoate (PubChem CID 175171291) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is butyl 3-(2,2-dihydroxyethylamino)propanoate.

Molecular Properties

Compound Namebutyl 3-(2,2-dihydroxyethylamino)propanoate
PubChem CID175171291
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Namebutyl 3-(2,2-dihydroxyethylamino)propanoate
SMILESCCCCOC(=O)CCNCC(O)O
InChIInChI=1S/C9H19NO4/c1-2-3-6-14-9(13)4-5-10-7-8(11)12/h8,10-12H,2-7H2,1H3
InChIKeyMPIAYAIXLXOTEG-UHFFFAOYSA-N
XLogP-0.38
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze butyl 3-(2,2-dihydroxyethylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptyl 3-(ethylamino)propanoate
CID 62328311
propyl 3-[3-[(3-oxo-3-propoxypropyl)amino]propylamino]propanoate
CID 58040601
dibutyl heptadecanedioate
CID 87117348
9-[3-(4-methylpentylamino)propanoyloxy]nonyl 3-(hexylamino)propanoate
CID 91449159
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
butyl butanoate;propane-1,2-diol
CID 159909381
ethyl 3-(2-hydroxypropylamino)propanoate
CID 43389838
butyl 6-(methylamino)hexanoate
CID 14437323
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl dodecanoate;stannane
CID 173127459
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2,2-dihydroxyethylamino)propanoate?
The IUPAC name of butyl 3-(2,2-dihydroxyethylamino)propanoate (CID 175171291) is butyl 3-(2,2-dihydroxyethylamino)propanoate.
What is the SMILES notation for butyl 3-(2,2-dihydroxyethylamino)propanoate?
The canonical SMILES for butyl 3-(2,2-dihydroxyethylamino)propanoate is CCCCOC(=O)CCNCC(O)O.
What is the InChIKey of butyl 3-(2,2-dihydroxyethylamino)propanoate?
The InChIKey is MPIAYAIXLXOTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c1-2-3-6-14-9(13)4-5-10-7-8(11)12/h8,10-12H,2-7H2,1H3.
What are the key properties of butyl 3-(2,2-dihydroxyethylamino)propanoate?
butyl 3-(2,2-dihydroxyethylamino)propanoate has a molecular weight of 205.25 g/mol, XLogP of -0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2,2-dihydroxyethylamino)propanoate is sourced from PubChem (CID 175171291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).