but-3-ynyl 3-aminopropanoate

C7H11NO2 — CID 50938564

IUPACbut-3-ynyl 3-aminopropanoate
SMILESC#CCCOC(=O)CCN
InChIInChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h1H,3-6,8H2
InChIKeyHHTHLAIDWUGXAY-UHFFFAOYSA-N
MW141.17 g/mol
LogP-0.10
Rot. Bonds4

About but-3-ynyl 3-aminopropanoate

but-3-ynyl 3-aminopropanoate (PubChem CID 50938564) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is but-3-ynyl 3-aminopropanoate.

Molecular Properties

Compound Namebut-3-ynyl 3-aminopropanoate
PubChem CID50938564
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namebut-3-ynyl 3-aminopropanoate
SMILESC#CCCOC(=O)CCN
InChIInChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h1H,3-6,8H2
InChIKeyHHTHLAIDWUGXAY-UHFFFAOYSA-N
XLogP-0.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-O-but-3-ynyl 1-O-methyl butanedioate
CID 102416271
but-3-ynyl hydrogen carbonate
CID 18402758
2-hydroxyethyl 3-aminopropanoate
CID 22321350
2-bromoethyl 3-aminopropanoate
CID 15703163
2-acetyloxyethyl 3-aminopropanoate
CID 22321345
2-ethoxyethyl pent-4-ynoate
CID 82363239
bis(2-aminoethyl) butanedioate
CID 12073124
3-cyanopropyl hex-5-ynoate
CID 88551211
propyl undec-10-ynoate
CID 91697638
2-(2-propoxyethoxy)ethyl pent-4-ynoate
CID 134215375
2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate
CID 139251858
but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate
CID 177012747

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 3-aminopropanoate?
The IUPAC name of but-3-ynyl 3-aminopropanoate (CID 50938564) is but-3-ynyl 3-aminopropanoate.
What is the SMILES notation for but-3-ynyl 3-aminopropanoate?
The canonical SMILES for but-3-ynyl 3-aminopropanoate is C#CCCOC(=O)CCN.
What is the InChIKey of but-3-ynyl 3-aminopropanoate?
The InChIKey is HHTHLAIDWUGXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h1H,3-6,8H2.
What are the key properties of but-3-ynyl 3-aminopropanoate?
but-3-ynyl 3-aminopropanoate has a molecular weight of 141.17 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 3-aminopropanoate is sourced from PubChem (CID 50938564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).