methyl (3R)-3-methyl-4-phenylbutanoate

C12H16O2 — CID 641406

IUPACmethyl (3R)-3-methyl-4-phenylbutanoate
SMILESCOC(=O)C[C@H](C)Cc1ccccc1
InChIInChI=1S/C12H16O2/c1-10(9-12(13)14-2)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyUIXSBHVUQGNCHV-SNVBAGLBSA-N
MW192.26 g/mol
LogP2.43
Rot. Bonds4

About methyl (3R)-3-methyl-4-phenylbutanoate

methyl (3R)-3-methyl-4-phenylbutanoate (PubChem CID 641406) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is methyl (3R)-3-methyl-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-methyl-4-phenylbutanoate
PubChem CID641406
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namemethyl (3R)-3-methyl-4-phenylbutanoate
SMILESCOC(=O)C[C@H](C)Cc1ccccc1
InChIInChI=1S/C12H16O2/c1-10(9-12(13)14-2)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyUIXSBHVUQGNCHV-SNVBAGLBSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate
CID 158232820
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid
CID 161176679
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
methyl 3-benzyl-5-methyl-4-methylidenehexanoate
CID 157247703
methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
CID 129363626
methyl 3-methyl-4-nitro-5-phenylpentanoate
CID 10800737
methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
CID 134934579
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
methyl 3-(benzylamino)butanoate
CID 13416927
methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
methyl 2-methyl-3-phenylpropanoate
CID 11105919

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-methyl-4-phenylbutanoate?
The IUPAC name of methyl (3R)-3-methyl-4-phenylbutanoate (CID 641406) is methyl (3R)-3-methyl-4-phenylbutanoate.
What is the SMILES notation for methyl (3R)-3-methyl-4-phenylbutanoate?
The canonical SMILES for methyl (3R)-3-methyl-4-phenylbutanoate is COC(=O)C[C@H](C)Cc1ccccc1.
What is the InChIKey of methyl (3R)-3-methyl-4-phenylbutanoate?
The InChIKey is UIXSBHVUQGNCHV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16O2/c1-10(9-12(13)14-2)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl (3R)-3-methyl-4-phenylbutanoate?
methyl (3R)-3-methyl-4-phenylbutanoate has a molecular weight of 192.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-methyl-4-phenylbutanoate is sourced from PubChem (CID 641406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).