trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate

C15H18O4 — CID 118037345

IUPACtrans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
SMILESCC1(C)[C@@H](OC=O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18O4/c1-15(2)12(8-13(15)19-10-16)14(17)18-9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyWTGOKIBRIMBORG-STQMWFEESA-N
MW262.31 g/mol
LogP2.32
Rot. Bonds5

About trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate

trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 118037345) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
PubChem CID118037345
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nametrans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate
SMILESCC1(C)[C@@H](OC=O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H18O4/c1-15(2)12(8-13(15)19-10-16)14(17)18-9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyWTGOKIBRIMBORG-STQMWFEESA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
CID 90205162
benzyl (1R)-2,2-diphenylcyclopropane-1-carboxylate
CID 177499812
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate
CID 142754722
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate
CID 54429052
benzyl (E)-3-chlorobut-2-enoate
CID 122382753

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?
The IUPAC name of trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate (CID 118037345) is trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate is CC1(C)[C@@H](OC=O)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?
The InChIKey is WTGOKIBRIMBORG-STQMWFEESA-N. The full InChI is InChI=1S/C15H18O4/c1-15(2)12(8-13(15)19-10-16)14(17)18-9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate?
trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1R,3S)-3-formyloxy-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 118037345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).