benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate

C13H16O3 — CID 171991539

IUPACbenzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
SMILESC[C@H](O)C1(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C13H16O3/c1-10(14)13(7-8-13)12(15)16-9-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3/t10-/m0/s1
InChIKeyJGWHKBIJADJSPL-JTQLQIEISA-N
MW220.27 g/mol
LogP1.89
Rot. Bonds4

About benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate

benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate (PubChem CID 171991539) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
PubChem CID171991539
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namebenzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
SMILESC[C@H](O)C1(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C13H16O3/c1-10(14)13(7-8-13)12(15)16-9-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3/t10-/m0/s1
InChIKeyJGWHKBIJADJSPL-JTQLQIEISA-N
XLogP1.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate
CID 123712987
dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
CID 167239709
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 3-hydroxybutanoate
CID 562226
benzyl 2-hydroxy-2-(1-hydroxycyclopropyl)acetate
CID 130367556
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl (2R)-2-methyl-3-(1-methylcyclohexyl)propanoate
CID 122394033
benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate
CID 122394034
benzyl (2S)-2-aminopropanoate
CID 726858
trans-benzyl (1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxylate
CID 58784515

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate?
The IUPAC name of benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate (CID 171991539) is benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate?
The canonical SMILES for benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate is C[C@H](O)C1(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate?
The InChIKey is JGWHKBIJADJSPL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16O3/c1-10(14)13(7-8-13)12(15)16-9-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3/t10-/m0/s1.
What are the key properties of benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate?
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 171991539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).