benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate

C18H23IO2 — CID 134419696

IUPACbenzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCC1C1CCCC1I
InChIInChI=1S/C18H23IO2/c19-17-11-5-9-15(17)14-8-4-10-16(14)18(20)21-12-13-6-2-1-3-7-13/h1-3,6-7,14-17H,4-5,8-12H2
InChIKeyULLCDXSLBQDGLD-UHFFFAOYSA-N
MW398.28 g/mol
LogP4.75
Rot. Bonds4

About benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate

benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate (PubChem CID 134419696) has the molecular formula C18H23IO2 and a molecular weight of 398.28 g/mol. Its IUPAC name is benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate
PubChem CID134419696
Molecular FormulaC18H23IO2
Molecular Weight398.28 g/mol
Exact Mass398.07
IUPAC Namebenzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCC1C1CCCC1I
InChIInChI=1S/C18H23IO2/c19-17-11-5-9-15(17)14-8-4-10-16(14)18(20)21-12-13-6-2-1-3-7-13/h1-3,6-7,14-17H,4-5,8-12H2
InChIKeyULLCDXSLBQDGLD-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
cis-benzyl (1S,2R)-2-(benzylamino)cyclopentane-1-carboxylate
CID 101135573
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate
CID 66881534
1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate
CID 129196193
benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 58143112
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate?
The IUPAC name of benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate (CID 134419696) is benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate?
The canonical SMILES for benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate is O=C(OCc1ccccc1)C1CCCC1C1CCCC1I.
What is the InChIKey of benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate?
The InChIKey is ULLCDXSLBQDGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IO2/c19-17-11-5-9-15(17)14-8-4-10-16(14)18(20)21-12-13-6-2-1-3-7-13/h1-3,6-7,14-17H,4-5,8-12H2.
What are the key properties of benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate?
benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate has a molecular weight of 398.28 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 134419696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).