ethyl 2-(pent-4-ynylamino)propanoate

C10H17NO2 — CID 115664090

IUPACethyl 2-(pent-4-ynylamino)propanoate
SMILESC#CCCCNC(C)C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-4-6-7-8-11-9(3)10(12)13-5-2/h1,9,11H,5-8H2,2-3H3
InChIKeyBRUPQRXZVNQXMC-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.94
Rot. Bonds6

About ethyl 2-(pent-4-ynylamino)propanoate

ethyl 2-(pent-4-ynylamino)propanoate (PubChem CID 115664090) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl 2-(pent-4-ynylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(pent-4-ynylamino)propanoate
PubChem CID115664090
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl 2-(pent-4-ynylamino)propanoate
SMILESC#CCCCNC(C)C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-4-6-7-8-11-9(3)10(12)13-5-2/h1,9,11H,5-8H2,2-3H3
InChIKeyBRUPQRXZVNQXMC-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.94
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

ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952
ethyl (2R)-2-(3-chloropropylamino)propanoate
CID 58382925
ethyl 2-[[4-(methylamino)-4-oxobutyl]amino]propanoate
CID 63890128
5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoic acid
CID 87941374
ethyl 2-(4,4,4-trifluorobutylamino)propanoate
CID 79040997
CID 172703702
CID 172703702
ethyl (2S)-2-(2-ethoxyethylamino)propanoate
CID 88726187
N-pent-4-ynylpentan-2-amine
CID 115724855
ethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoate
CID 112691084
2-(pent-4-ynylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 103711244
methyl 2-(octylamino)propanoate
CID 60780709

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(pent-4-ynylamino)propanoate?
The IUPAC name of ethyl 2-(pent-4-ynylamino)propanoate (CID 115664090) is ethyl 2-(pent-4-ynylamino)propanoate.
What is the SMILES notation for ethyl 2-(pent-4-ynylamino)propanoate?
The canonical SMILES for ethyl 2-(pent-4-ynylamino)propanoate is C#CCCCNC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-(pent-4-ynylamino)propanoate?
The InChIKey is BRUPQRXZVNQXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-6-7-8-11-9(3)10(12)13-5-2/h1,9,11H,5-8H2,2-3H3.
What are the key properties of ethyl 2-(pent-4-ynylamino)propanoate?
ethyl 2-(pent-4-ynylamino)propanoate has a molecular weight of 183.25 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(pent-4-ynylamino)propanoate is sourced from PubChem (CID 115664090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).