benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate

C14H18O3 — CID 11172363

IUPACbenzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
SMILESCC1(C)[C@@H](O)[C@@H]1CC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-14(2)11(13(14)16)8-12(15)17-9-10-6-4-3-5-7-10/h3-7,11,13,16H,8-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyVBRJLWKMPIKYFE-AAEUAGOBSA-N
MW234.29 g/mol
LogP2.14
Rot. Bonds4

About benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate

benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate (PubChem CID 11172363) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
PubChem CID11172363
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namebenzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
SMILESCC1(C)[C@@H](O)[C@@H]1CC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-14(2)11(13(14)16)8-12(15)17-9-10-6-4-3-5-7-10/h3-7,11,13,16H,8-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyVBRJLWKMPIKYFE-AAEUAGOBSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 8785
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CID 154722542
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl propanoate;hydrochloride
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CID 173446613
benzyl 2-aminoacetate
CID 122130027
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CID 170244870
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benzyl N-[(2,2,3-trimethylcyclopropyl)methyl]carbamate
CID 71102274

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate?
The IUPAC name of benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate (CID 11172363) is benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate.
What is the SMILES notation for benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate?
The canonical SMILES for benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate is CC1(C)[C@@H](O)[C@@H]1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate?
The InChIKey is VBRJLWKMPIKYFE-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2)11(13(14)16)8-12(15)17-9-10-6-4-3-5-7-10/h3-7,11,13,16H,8-9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate?
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate has a molecular weight of 234.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate is sourced from PubChem (CID 11172363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).