benzyl (3R)-3-naphthalen-1-ylbutanoate

C21H20O2 — CID 170621952

IUPACbenzyl (3R)-3-naphthalen-1-ylbutanoate
SMILESC[C@H](CC(=O)OCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C21H20O2/c1-16(14-21(22)23-15-17-8-3-2-4-9-17)19-13-7-11-18-10-5-6-12-20(18)19/h2-13,16H,14-15H2,1H3/t16-/m1/s1
InChIKeyUJCHLKVQQTVKIX-MRXNPFEDSA-N
MW304.39 g/mol
LogP5.08
Rot. Bonds5

About benzyl (3R)-3-naphthalen-1-ylbutanoate

benzyl (3R)-3-naphthalen-1-ylbutanoate (PubChem CID 170621952) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is benzyl (3R)-3-naphthalen-1-ylbutanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-naphthalen-1-ylbutanoate
PubChem CID170621952
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Namebenzyl (3R)-3-naphthalen-1-ylbutanoate
SMILESC[C@H](CC(=O)OCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C21H20O2/c1-16(14-21(22)23-15-17-8-3-2-4-9-17)19-13-7-11-18-10-5-6-12-20(18)19/h2-13,16H,14-15H2,1H3/t16-/m1/s1
InChIKeyUJCHLKVQQTVKIX-MRXNPFEDSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-naphthalen-1-ylbutanoic acid
CID 43211329
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 4-amino-3-methylpentanoate
CID 174893438
methyl 2-naphthalen-1-yl-2-phenylmethoxyacetate
CID 20726922
benzyl (3S)-3-[(2S)-2-naphthalen-1-ylpropyl]piperidine-1-carboxylate
CID 58422854
dibenzyl 3-hydroxypentanedioate
CID 23067924
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
ethyl (3S)-3-naphthalen-1-yl-3-phenylpropanoate
CID 71517486
benzyl (3S)-3-hydroxypentanoate
CID 131888436

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-naphthalen-1-ylbutanoate?
The IUPAC name of benzyl (3R)-3-naphthalen-1-ylbutanoate (CID 170621952) is benzyl (3R)-3-naphthalen-1-ylbutanoate.
What is the SMILES notation for benzyl (3R)-3-naphthalen-1-ylbutanoate?
The canonical SMILES for benzyl (3R)-3-naphthalen-1-ylbutanoate is C[C@H](CC(=O)OCc1ccccc1)c1cccc2ccccc12.
What is the InChIKey of benzyl (3R)-3-naphthalen-1-ylbutanoate?
The InChIKey is UJCHLKVQQTVKIX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20O2/c1-16(14-21(22)23-15-17-8-3-2-4-9-17)19-13-7-11-18-10-5-6-12-20(18)19/h2-13,16H,14-15H2,1H3/t16-/m1/s1.
What are the key properties of benzyl (3R)-3-naphthalen-1-ylbutanoate?
benzyl (3R)-3-naphthalen-1-ylbutanoate has a molecular weight of 304.39 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-naphthalen-1-ylbutanoate is sourced from PubChem (CID 170621952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).