methyl 2-(pent-3-ynylamino)butanoate

C10H17NO2 — CID 116642807

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

About methyl 2-(pent-3-ynylamino)butanoate

methyl 2-(pent-3-ynylamino)butanoate (PubChem CID 116642807) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl 2-(pent-3-ynylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(pent-3-ynylamino)butanoate
PubChem CID116642807
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl 2-(pent-3-ynylamino)butanoate
SMILESCC#CCCNC(CC)C(=O)OC
InChIInChI=1S/C10H17NO2/c1-4-6-7-8-11-9(5-2)10(12)13-3/h9,11H,5,7-8H2,1-3H3
InChIKeyKZNXNYBTRVVWJP-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'}

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Related Compounds

3-[(1-methoxy-1-oxobutan-2-yl)amino]propanoic acid
CID 115352380
methyl 3-(pent-3-ynylamino)butanoate
CID 116643964
tert-butyl 2-(pent-3-ynylamino)propanoate
CID 116643809
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
(2R)-2-amino-N-pent-3-ynylbutanamide
CID 104891645
methyl 2-methyloct-6-ynoate
CID 102118297
3-(pent-3-ynylamino)butanoic acid
CID 116643865
methyl 2-[3-(diethylamino)propylamino]butanoate
CID 115352179
methyl 2-(2,2,3-trimethylbutylamino)butanoate
CID 107302680
ethyl 2-(propylamino)butanoate
CID 60795885
methyl 2-[(4-hydroxyoxan-4-yl)methylamino]butanoate
CID 115353524
methyl 2-(cyclopropylmethylamino)butanoate
CID 61001350

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pent-3-ynylamino)butanoate?
The IUPAC name of methyl 2-(pent-3-ynylamino)butanoate (CID 116642807) is methyl 2-(pent-3-ynylamino)butanoate.
What is the SMILES notation for methyl 2-(pent-3-ynylamino)butanoate?
The canonical SMILES for methyl 2-(pent-3-ynylamino)butanoate is CC#CCCNC(CC)C(=O)OC.
What is the InChIKey of methyl 2-(pent-3-ynylamino)butanoate?
The InChIKey is KZNXNYBTRVVWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-6-7-8-11-9(5-2)10(12)13-3/h9,11H,5,7-8H2,1-3H3.
What are the key properties of methyl 2-(pent-3-ynylamino)butanoate?
methyl 2-(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 2-(pent-3-ynylamino)butanoate is sourced from PubChem (CID 116642807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).