methyl 3-(but-2-ynylamino)butanoate

C9H15NO2 — CID 115977869

IUPACmethyl 3-(but-2-ynylamino)butanoate
SMILESCC#CCNC(C)CC(=O)OC
InChIInChI=1S/C9H15NO2/c1-4-5-6-10-8(2)7-9(11)12-3/h8,10H,6-7H2,1-3H3
InChIKeyMKZPPNIEJPWNOD-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.55
Rot. Bonds4

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

methyl 3-(but-2-ynylamino)butanoate (PubChem CID 115977869) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 3-(but-2-ynylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(but-2-ynylamino)butanoate
PubChem CID115977869
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 3-(but-2-ynylamino)butanoate
SMILESCC#CCNC(C)CC(=O)OC
InChIInChI=1S/C9H15NO2/c1-4-5-6-10-8(2)7-9(11)12-3/h8,10H,6-7H2,1-3H3
InChIKeyMKZPPNIEJPWNOD-UHFFFAOYSA-N
XLogP0.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(pent-3-ynylamino)butanoate
CID 116643964
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 65122312
methyl 3-(cyclopentylmethylamino)butanoate
CID 43536965
methyl 3-(2-ethoxyethylamino)butanoate
CID 43590969
methyl 3-(dodecylamino)butanoate
CID 110188383
methyl (3R)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54023912
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl 3,4-dimethylpentanoate
CID 554058
methyl 3-(benzylamino)butanoate
CID 13416927

Frequently Asked Questions

What is the IUPAC name of methyl 3-(but-2-ynylamino)butanoate?
The IUPAC name of methyl 3-(but-2-ynylamino)butanoate (CID 115977869) is methyl 3-(but-2-ynylamino)butanoate.
What is the SMILES notation for methyl 3-(but-2-ynylamino)butanoate?
The canonical SMILES for methyl 3-(but-2-ynylamino)butanoate is CC#CCNC(C)CC(=O)OC.
What is the InChIKey of methyl 3-(but-2-ynylamino)butanoate?
The InChIKey is MKZPPNIEJPWNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-5-6-10-8(2)7-9(11)12-3/h8,10H,6-7H2,1-3H3.
What are the key properties of methyl 3-(but-2-ynylamino)butanoate?
methyl 3-(but-2-ynylamino)butanoate has a molecular weight of 169.22 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(but-2-ynylamino)butanoate is sourced from PubChem (CID 115977869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).