carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate

C21H22O4 — CID 157404672

IUPACcarbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CC[C@H](Cc2ccccc2)C1.O=C=O
InChIInChI=1S/C20H22O2.CO2/c21-20(22-15-17-9-5-2-6-10-17)19-12-11-18(14-19)13-16-7-3-1-4-8-16;2-1-3/h1-10,18-19H,11-15H2;/t18-,19+;/m1./s1
InChIKeyBNOVHMIYDPOZTM-VOMIJIAVSA-N
MW338.40 g/mol
LogP3.81
Rot. Bonds5

About carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate

carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate (PubChem CID 157404672) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
PubChem CID157404672
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namecarbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CC[C@H](Cc2ccccc2)C1.O=C=O
InChIInChI=1S/C20H22O2.CO2/c21-20(22-15-17-9-5-2-6-10-17)19-12-11-18(14-19)13-16-7-3-1-4-8-16;2-1-3/h1-10,18-19H,11-15H2;/t18-,19+;/m1./s1
InChIKeyBNOVHMIYDPOZTM-VOMIJIAVSA-N
XLogP3.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
CID 90205162
2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
CID 170907534
1-[(1R,3R)-3-benzylcyclopentyl]ethanone
CID 159558232
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate
CID 23533654
benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 18327536
cis-benzyl (1S,3R)-3-(benzhydrylideneamino)cyclopentane-1-carboxylate
CID 58885212

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate?
The IUPAC name of carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate (CID 157404672) is carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate.
What is the SMILES notation for carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate?
The canonical SMILES for carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate is O=C(OCc1ccccc1)[C@H]1CC[C@H](Cc2ccccc2)C1.O=C=O.
What is the InChIKey of carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate?
The InChIKey is BNOVHMIYDPOZTM-VOMIJIAVSA-N. The full InChI is InChI=1S/C20H22O2.CO2/c21-20(22-15-17-9-5-2-6-10-17)19-12-11-18(14-19)13-16-7-3-1-4-8-16;2-1-3/h1-10,18-19H,11-15H2;/t18-,19+;/m1./s1.
What are the key properties of carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate?
carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate is sourced from PubChem (CID 157404672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).