methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate

C14H21NO2 — CID 79848368

IUPACmethyl 3-amino-3-(4-propan-2-ylphenyl)butanoate
SMILESCOC(=O)CC(C)(N)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-10(2)11-5-7-12(8-6-11)14(3,15)9-13(16)17-4/h5-8,10H,9,15H2,1-4H3
InChIKeyPDQDJDWADMNKHB-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.55
Rot. Bonds4

About methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate

methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate (PubChem CID 79848368) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(4-propan-2-ylphenyl)butanoate
PubChem CID79848368
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 3-amino-3-(4-propan-2-ylphenyl)butanoate
SMILESCOC(=O)CC(C)(N)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-10(2)11-5-7-12(8-6-11)14(3,15)9-13(16)17-4/h5-8,10H,9,15H2,1-4H3
InChIKeyPDQDJDWADMNKHB-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-3-(4-propan-2-ylphenyl)butanoate
CID 79848294
methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate
CID 66098770
methyl (3S)-3-amino-3-pyridin-4-ylbutanoate
CID 97049448
2-(4-propan-2-ylphenyl)butan-2-amine
CID 62800595
methyl 2-[(4-propan-2-ylbenzoyl)amino]acetate
CID 43404732
methyl 4-amino-3-(4-tert-butylphenyl)-3,4-dimethylpentanoate
CID 66099026
methyl (3S)-3-amino-3-(1,2-thiazol-4-yl)butanoate
CID 140830879
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
ethyl 2-(propan-2-ylamino)-2-(4-propan-2-ylphenyl)propanoate
CID 60788346
ethyl 2-(2-methoxyethylamino)-2-(4-propan-2-ylphenyl)propanoate
CID 62541881
ethyl 2-(4-propan-2-ylphenyl)-2-(propylamino)propanoate
CID 60796519
methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate
CID 116910166

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate?
The IUPAC name of methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate (CID 79848368) is methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate.
What is the SMILES notation for methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate?
The canonical SMILES for methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate is COC(=O)CC(C)(N)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate?
The InChIKey is PDQDJDWADMNKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)11-5-7-12(8-6-11)14(3,15)9-13(16)17-4/h5-8,10H,9,15H2,1-4H3.
What are the key properties of methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate?
methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate is sourced from PubChem (CID 79848368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).