[(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate

C15H21ClO3 — CID 157293232

IUPAC[(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate
SMILESCO[C@@H](c1ccccc1Cl)[C@H](C)OC(=O)CC(C)C
InChIInChI=1S/C15H21ClO3/c1-10(2)9-14(17)19-11(3)15(18-4)12-7-5-6-8-13(12)16/h5-8,10-11,15H,9H2,1-4H3/t11-,15+/m0/s1
InChIKeyBBAWSZONXGVXNV-XHDPSFHLSA-N
MW284.78 g/mol
LogP4.01
Rot. Bonds6

About [(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate

[(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate (PubChem CID 157293232) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is [(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate
PubChem CID157293232
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name[(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate
SMILESCO[C@@H](c1ccccc1Cl)[C@H](C)OC(=O)CC(C)C
InChIInChI=1S/C15H21ClO3/c1-10(2)9-14(17)19-11(3)15(18-4)12-7-5-6-8-13(12)16/h5-8,10-11,15H,9H2,1-4H3/t11-,15+/m0/s1
InChIKeyBBAWSZONXGVXNV-XHDPSFHLSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate
CID 146696440
[(1R)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] N-propan-2-ylcarbamate
CID 144705888
[(1S,2S)-1-(2,3-dichlorophenyl)-1-methoxypropan-2-yl] acetate
CID 118683201
[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate
CID 158510765
[(1R,2R)-1-(2-chlorophenyl)-1-(methoxymethoxy)propan-2-yl] 2-cyclopropylacetate
CID 149458940
propan-2-yl (3R)-3-(2-chlorophenyl)-3-(3-methylbutanoylamino)propanoate
CID 51926264
[chloro(phenyl)methyl] 3-methylbutanoate
CID 172567471
[1-(2-chlorophenyl)-2-hydroxypropyl] N-propan-2-ylcarbamate
CID 56596269
N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide
CID 78773468
[(1S,2S)-1-(2-chlorophenyl)-2-hydroxypropyl] carbamate
CID 68641294
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167
[(1R)-1-(2-chlorophenyl)ethyl] butanoate
CID 141384028

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate?
The IUPAC name of [(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate (CID 157293232) is [(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate is CO[C@@H](c1ccccc1Cl)[C@H](C)OC(=O)CC(C)C.
What is the InChIKey of [(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate?
The InChIKey is BBAWSZONXGVXNV-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-10(2)9-14(17)19-11(3)15(18-4)12-7-5-6-8-13(12)16/h5-8,10-11,15H,9H2,1-4H3/t11-,15+/m0/s1.
What are the key properties of [(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate?
[(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate has a molecular weight of 284.78 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 157293232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).