cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate

C13H13O4- — CID 71378393

IUPACcis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CC[C@H]1C(=O)[O-]
InChIInChI=1S/C13H14O4/c14-12(15)10-6-7-11(10)13(16)17-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)/p-1/t10-,11+/m1/s1
InChIKeyQPQJKZNHXUCVLC-MNOVXSKESA-M
MW233.24 g/mol
LogP0.51
Rot. Bonds4

About cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate

cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate (PubChem CID 71378393) has the molecular formula C13H13O4- and a molecular weight of 233.24 g/mol. Its IUPAC name is cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
PubChem CID71378393
Molecular FormulaC13H13O4-
Molecular Weight233.24 g/mol
Exact Mass233.08
IUPAC Namecis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CC[C@H]1C(=O)[O-]
InChIInChI=1S/C13H14O4/c14-12(15)10-6-7-11(10)13(16)17-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)/p-1/t10-,11+/m1/s1
InChIKeyQPQJKZNHXUCVLC-MNOVXSKESA-M
XLogP0.51
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141428986
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389504
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385
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
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate?
The IUPAC name of cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate (CID 71378393) is cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate.
What is the SMILES notation for cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate?
The canonical SMILES for cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate is O=C(OCc1ccccc1)[C@H]1CC[C@H]1C(=O)[O-].
What is the InChIKey of cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate?
The InChIKey is QPQJKZNHXUCVLC-MNOVXSKESA-M. The full InChI is InChI=1S/C13H14O4/c14-12(15)10-6-7-11(10)13(16)17-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)/p-1/t10-,11+/m1/s1.
What are the key properties of cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate?
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate has a molecular weight of 233.24 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate is sourced from PubChem (CID 71378393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).