methyl 3-(pent-3-ynylamino)butanoate

C10H17NO2 — CID 116643964

IUPACmethyl 3-(pent-3-ynylamino)butanoate
SMILESCC#CCCNC(C)CC(=O)OC
InChIInChI=1S/C10H17NO2/c1-4-5-6-7-11-9(2)8-10(12)13-3/h9,11H,6-8H2,1-3H3
InChIKeyNWXIOSSKXHSODP-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.94
Rot. Bonds5

About methyl 3-(pent-3-ynylamino)butanoate

methyl 3-(pent-3-ynylamino)butanoate (PubChem CID 116643964) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl 3-(pent-3-ynylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(pent-3-ynylamino)butanoate
PubChem CID116643964
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl 3-(pent-3-ynylamino)butanoate
SMILESCC#CCCNC(C)CC(=O)OC
InChIInChI=1S/C10H17NO2/c1-4-5-6-7-11-9(2)8-10(12)13-3/h9,11H,6-8H2,1-3H3
InChIKeyNWXIOSSKXHSODP-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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'}

Analyze methyl 3-(pent-3-ynylamino)butanoate 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

methyl 3-(but-2-ynylamino)butanoate
CID 115977869
3-(pent-3-ynylamino)butanoic acid
CID 116643865
methyl 2-(pent-3-ynylamino)butanoate
CID 116642807
methyl 3-(2-ethoxyethylamino)butanoate
CID 43590969
methyl 3-(dodecylamino)butanoate
CID 110188383
2-N-pent-3-ynylpropane-1,2-diamine
CID 116643455
methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 65122312
tert-butyl 2-(pent-3-ynylamino)propanoate
CID 116643809
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
2-(pent-3-ynylamino)-N-propylpropanamide
CID 104806535
methyl 3-(2-but-3-enoxyethylamino)butanoate
CID 103952227

Frequently Asked Questions

What is the IUPAC name of methyl 3-(pent-3-ynylamino)butanoate?
The IUPAC name of methyl 3-(pent-3-ynylamino)butanoate (CID 116643964) is methyl 3-(pent-3-ynylamino)butanoate.
What is the SMILES notation for methyl 3-(pent-3-ynylamino)butanoate?
The canonical SMILES for methyl 3-(pent-3-ynylamino)butanoate is CC#CCCNC(C)CC(=O)OC.
What is the InChIKey of methyl 3-(pent-3-ynylamino)butanoate?
The InChIKey is NWXIOSSKXHSODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-5-6-7-11-9(2)8-10(12)13-3/h9,11H,6-8H2,1-3H3.
What are the key properties of methyl 3-(pent-3-ynylamino)butanoate?
methyl 3-(pent-3-ynylamino)butanoate has a molecular weight of 183.25 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pent-3-ynylamino)butanoate is sourced from PubChem (CID 116643964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).