trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate

C19H18O3 — CID 101156160

IUPACtrans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate
SMILESO=C(C[C@@H]1C[C@@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3/c20-18(15-9-5-2-6-10-15)12-16-11-17(16)19(21)22-13-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17-/m0/s1
InChIKeySMKHHCMJEYVYIG-IRXDYDNUSA-N
MW294.35 g/mol
LogP3.64
Rot. Bonds6

About trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate

trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate (PubChem CID 101156160) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate
PubChem CID101156160
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Nametrans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate
SMILESO=C(C[C@@H]1C[C@@H]1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3/c20-18(15-9-5-2-6-10-15)12-16-11-17(16)19(21)22-13-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17-/m0/s1
InChIKeySMKHHCMJEYVYIG-IRXDYDNUSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
2-(2-bromocyclopropyl)-1-phenylethanone
CID 174508043
dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141428986

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate?
The IUPAC name of trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate (CID 101156160) is trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate?
The canonical SMILES for trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate is O=C(C[C@@H]1C[C@@H]1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate?
The InChIKey is SMKHHCMJEYVYIG-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H18O3/c20-18(15-9-5-2-6-10-15)12-16-11-17(16)19(21)22-13-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17-/m0/s1.
What are the key properties of trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate?
trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate is sourced from PubChem (CID 101156160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).