ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate

C17H21NO4S — CID 139040245

IUPACethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H](C)CC[C@@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21NO4S/c1-3-22-16(19)11-15-13(2)9-10-17(15,12-18)23(20,21)14-7-5-4-6-8-14/h4-8,13,15H,3,9-11H2,1-2H3/t13-,15+,17-/m0/s1
InChIKeySJUYHFNGAGVRNX-LXZKKBNFSA-N
MW335.43 g/mol
LogP2.72
Rot. Bonds5

About ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate

ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate (PubChem CID 139040245) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate
PubChem CID139040245
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Nameethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H](C)CC[C@@]1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21NO4S/c1-3-22-16(19)11-15-13(2)9-10-17(15,12-18)23(20,21)14-7-5-4-6-8-14/h4-8,13,15H,3,9-11H2,1-2H3/t13-,15+,17-/m0/s1
InChIKeySJUYHFNGAGVRNX-LXZKKBNFSA-N
XLogP2.72
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
CID 155294418
dimethyl (3aR,4S)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394472
dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394474
Ethyl 2-methyl-5-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 12170525
Diethyl 3-cyano-3-(4-methylphenyl)sulfinylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 91273585
trans-methyl (1S,2S)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate
CID 134934491
cis-methyl (1S,2R)-1-(benzenesulfonyl)-2-(iodomethyl)cyclopentane-1-carboxylate
CID 134934563
methyl (4S)-3,3-bis(benzenesulfonyl)-1-cyano-4-ethenylcyclopentane-1-carboxylate
CID 135061504
ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate
CID 139040246
methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate
CID 139056997
3,3-Diethoxycarbonyl-2-(p-tolylsulfinyl)bicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 139058358
ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102456409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate (CID 139040245) is ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate is CCOC(=O)C[C@@H]1[C@@H](C)CC[C@@]1(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate?
The InChIKey is SJUYHFNGAGVRNX-LXZKKBNFSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-3-22-16(19)11-15-13(2)9-10-17(15,12-18)23(20,21)14-7-5-4-6-8-14/h4-8,13,15H,3,9-11H2,1-2H3/t13-,15+,17-/m0/s1.
What are the key properties of ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate?
ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate has a molecular weight of 335.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate is sourced from PubChem (CID 139040245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).