methyl 3-amino-3-(4-methoxyphenyl)butanoate

C12H17NO3 — CID 79848680

IUPACmethyl 3-amino-3-(4-methoxyphenyl)butanoate
SMILESCOC(=O)CC(C)(N)c1ccc(OC)cc1
InChIInChI=1S/C12H17NO3/c1-12(13,8-11(14)16-3)9-4-6-10(15-2)7-5-9/h4-7H,8,13H2,1-3H3
InChIKeyYDSOJZZLUWOPLR-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.43
Rot. Bonds4

About methyl 3-amino-3-(4-methoxyphenyl)butanoate

methyl 3-amino-3-(4-methoxyphenyl)butanoate (PubChem CID 79848680) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 3-amino-3-(4-methoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(4-methoxyphenyl)butanoate
PubChem CID79848680
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 3-amino-3-(4-methoxyphenyl)butanoate
SMILESCOC(=O)CC(C)(N)c1ccc(OC)cc1
InChIInChI=1S/C12H17NO3/c1-12(13,8-11(14)16-3)9-4-6-10(15-2)7-5-9/h4-7H,8,13H2,1-3H3
InChIKeyYDSOJZZLUWOPLR-UHFFFAOYSA-N
XLogP1.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-3-(4-propan-2-ylphenyl)butanoate
CID 79848368
methyl (3S)-3-amino-3-pyridin-4-ylbutanoate
CID 97049448
methyl 3-amino-3-(2,4-dimethoxyphenyl)butanoate
CID 79849072
3-(4-methoxyphenyl)-3-methylbutanamide
CID 50995659
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680
methyl 4-amino-3-(4-tert-butylphenyl)-3,4-dimethylpentanoate
CID 66099026
methyl 5-amino-5-(4-methoxyphenyl)-3,3-dimethylpentanoate
CID 62934351
1,2-bis(4-methoxyphenyl)propan-2-amine
CID 63273092
2-(4-methoxyphenyl)pentan-2-amine
CID 43810210
3-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 82297847
methyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849227
but-2-enedioic acid;2-(4-methoxyphenyl)-1-phenylpropan-2-amine
CID 67712155

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(4-methoxyphenyl)butanoate?
The IUPAC name of methyl 3-amino-3-(4-methoxyphenyl)butanoate (CID 79848680) is methyl 3-amino-3-(4-methoxyphenyl)butanoate.
What is the SMILES notation for methyl 3-amino-3-(4-methoxyphenyl)butanoate?
The canonical SMILES for methyl 3-amino-3-(4-methoxyphenyl)butanoate is COC(=O)CC(C)(N)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-amino-3-(4-methoxyphenyl)butanoate?
The InChIKey is YDSOJZZLUWOPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(13,8-11(14)16-3)9-4-6-10(15-2)7-5-9/h4-7H,8,13H2,1-3H3.
What are the key properties of methyl 3-amino-3-(4-methoxyphenyl)butanoate?
methyl 3-amino-3-(4-methoxyphenyl)butanoate has a molecular weight of 223.27 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(4-methoxyphenyl)butanoate is sourced from PubChem (CID 79848680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).