benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate

C18H25ClO3 — CID 10544011

IUPACbenzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OCc2ccccc2)[C@H](C(C)(C)Cl)C[C@]1(C)O
InChIInChI=1S/C18H25ClO3/c1-12-15(14(17(2,3)19)10-18(12,4)21)16(20)22-11-13-8-6-5-7-9-13/h5-9,12,14-15,21H,10-11H2,1-4H3/t12-,14-,15-,18+/m1/s1
InChIKeyVKKNFVOQXVABSP-DRRHNWJESA-N
MW324.85 g/mol
LogP3.77
Rot. Bonds4

About benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate

benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate (PubChem CID 10544011) has the molecular formula C18H25ClO3 and a molecular weight of 324.85 g/mol. Its IUPAC name is benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
PubChem CID10544011
Molecular FormulaC18H25ClO3
Molecular Weight324.85 g/mol
Exact Mass324.15
IUPAC Namebenzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OCc2ccccc2)[C@H](C(C)(C)Cl)C[C@]1(C)O
InChIInChI=1S/C18H25ClO3/c1-12-15(14(17(2,3)19)10-18(12,4)21)16(20)22-11-13-8-6-5-7-9-13/h5-9,12,14-15,21H,10-11H2,1-4H3/t12-,14-,15-,18+/m1/s1
InChIKeyVKKNFVOQXVABSP-DRRHNWJESA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate
CID 139115738
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
CID 134979924
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
dibenzyl (2R,3S)-7,7-difluorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102110796
dibenzyl (1S,2S,3S,4S)-3,4-bis(cyanomethyl)cyclobutane-1,2-dicarboxylate
CID 18664013
benzyl (1R)-2,2-diphenylcyclopropane-1-carboxylate
CID 177499812

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate?
The IUPAC name of benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate (CID 10544011) is benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate is C[C@@H]1[C@@H](C(=O)OCc2ccccc2)[C@H](C(C)(C)Cl)C[C@]1(C)O.
What is the InChIKey of benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate?
The InChIKey is VKKNFVOQXVABSP-DRRHNWJESA-N. The full InChI is InChI=1S/C18H25ClO3/c1-12-15(14(17(2,3)19)10-18(12,4)21)16(20)22-11-13-8-6-5-7-9-13/h5-9,12,14-15,21H,10-11H2,1-4H3/t12-,14-,15-,18+/m1/s1.
What are the key properties of benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate?
benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate has a molecular weight of 324.85 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2R,3S,5R)-5-(2-chloropropan-2-yl)-3-hydroxy-2,3-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 10544011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).