methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate

C8H13NO2 — CID 163618810

IUPACmethyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate
SMILESCOC(=O)CC(C)C1=C[C@H]1N
InChIInChI=1S/C8H13NO2/c1-5(3-8(10)11-2)6-4-7(6)9/h4-5,7H,3,9H2,1-2H3/t5?,7-/m1/s1
InChIKeyRVHOGVXMWABIEG-NQPNHJOESA-N
MW155.20 g/mol
LogP0.45
Rot. Bonds3

About methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate

methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate (PubChem CID 163618810) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate
PubChem CID163618810
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate
SMILESCOC(=O)CC(C)C1=C[C@H]1N
InChIInChI=1S/C8H13NO2/c1-5(3-8(10)11-2)6-4-7(6)9/h4-5,7H,3,9H2,1-2H3/t5?,7-/m1/s1
InChIKeyRVHOGVXMWABIEG-NQPNHJOESA-N
XLogP0.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl 3-(3,5-dimethylphenyl)butanoate
CID 171372815
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 3-(5-amino-2-methylphenyl)butanoate
CID 84675386
methyl 3,4-dimethylpentanoate
CID 554058
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
CID 10500453
CID 10500453
methyl 3-(2,3,4-trifluorophenyl)butanoate
CID 171372839
methyl 3-(4-methoxyphenoxy)butanoate
CID 43536008

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate?
The IUPAC name of methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate (CID 163618810) is methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate.
What is the SMILES notation for methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate?
The canonical SMILES for methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate is COC(=O)CC(C)C1=C[C@H]1N.
What is the InChIKey of methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate?
The InChIKey is RVHOGVXMWABIEG-NQPNHJOESA-N. The full InChI is InChI=1S/C8H13NO2/c1-5(3-8(10)11-2)6-4-7(6)9/h4-5,7H,3,9H2,1-2H3/t5?,7-/m1/s1.
What are the key properties of methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate?
methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate has a molecular weight of 155.20 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-aminocyclopropen-1-yl]butanoate is sourced from PubChem (CID 163618810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).