methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate

C14H19NO2 — CID 115039582

IUPACmethyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(C2(N)CC2)cc1
InChIInChI=1S/C14H19NO2/c1-10(13(16)17-2)9-11-3-5-12(6-4-11)14(15)7-8-14/h3-6,10H,7-9,15H2,1-2H3
InChIKeyLLUJGVYKDDNWFQ-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.99
Rot. Bonds4

About methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate

methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate (PubChem CID 115039582) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate
PubChem CID115039582
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(C2(N)CC2)cc1
InChIInChI=1S/C14H19NO2/c1-10(13(16)17-2)9-11-3-5-12(6-4-11)14(15)7-8-14/h3-6,10H,7-9,15H2,1-2H3
InChIKeyLLUJGVYKDDNWFQ-UHFFFAOYSA-N
XLogP1.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1-aminocyclopropyl)phenyl]-N-ethyl-2-methylpropanamide
CID 115055951
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
CID 159670756
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate
CID 58271847
methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
CID 140629616
methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate
CID 59873641
methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate
CID 142686097

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate (CID 115039582) is methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc(C2(N)CC2)cc1.
What is the InChIKey of methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate?
The InChIKey is LLUJGVYKDDNWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(13(16)17-2)9-11-3-5-12(6-4-11)14(15)7-8-14/h3-6,10H,7-9,15H2,1-2H3.
What are the key properties of methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate?
methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate has a molecular weight of 233.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 115039582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).