ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate

C19H21NO4S — CID 139040246

IUPACethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate
SMILESC#CC[C@H]1CC[C@@](C#N)(S(=O)(=O)c2ccccc2)[C@@H]1CC(=O)OCC
InChIInChI=1S/C19H21NO4S/c1-3-8-15-11-12-19(14-20,17(15)13-18(21)24-4-2)25(22,23)16-9-6-5-7-10-16/h1,5-7,9-10,15,17H,4,8,11-13H2,2H3/t15-,17+,19-/m0/s1
InChIKeyBCGCCHIKCAGXBG-WDYCEAGBSA-N
MW359.45 g/mol
LogP2.73
Rot. Bonds6

About ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate

ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate (PubChem CID 139040246) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate
PubChem CID139040246
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nameethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate
SMILESC#CC[C@H]1CC[C@@](C#N)(S(=O)(=O)c2ccccc2)[C@@H]1CC(=O)OCC
InChIInChI=1S/C19H21NO4S/c1-3-8-15-11-12-19(14-20,17(15)13-18(21)24-4-2)25(22,23)16-9-6-5-7-10-16/h1,5-7,9-10,15,17H,4,8,11-13H2,2H3/t15-,17+,19-/m0/s1
InChIKeyBCGCCHIKCAGXBG-WDYCEAGBSA-N
XLogP2.73
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1R,2R,5S)-2-(benzenesulfonyl)-2-cyano-5-methylcyclopentyl]acetate
CID 139040245
Ethyl 3-(benzenesulfonyl)-3-cyano-1,2-dihydroindene-1-carboxylate
CID 10291741
Methyl 6-(benzenesulfonyl)-6-cyano-7-methyloctanoate
CID 22443881
6-(Benzenesulfonyl)-6-cyano-7-methyloctanoic acid
CID 22443950
Bis(3-pentyloctyl) 9-cyano-9-(4-methylphenyl)sulfonylheptadecanedioate
CID 172206842
Diethyl 9-cyano-9-(4-methylphenyl)sulfonylheptadecanedioate
CID 176358285
trans-ethyl (1S,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate
CID 10518890
ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate
CID 10893664
ethyl 2-[(1R,2S)-2-(benzenesulfonyl)-2-methylcyclopentyl]acetate
CID 11066872
cis-ethyl (1R,2R)-1-(benzenesulfonyl)-2-ethenylcyclopentane-1-carboxylate
CID 15440527
Ethyl 4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate
CID 15522315
ethyl (1R,2S,3R)-3-(benzenesulfonyl)-2-methyl-4-methylidenecyclopentane-1-carboxylate
CID 15632451

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate (CID 139040246) is ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate is C#CC[C@H]1CC[C@@](C#N)(S(=O)(=O)c2ccccc2)[C@@H]1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate?
The InChIKey is BCGCCHIKCAGXBG-WDYCEAGBSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-3-8-15-11-12-19(14-20,17(15)13-18(21)24-4-2)25(22,23)16-9-6-5-7-10-16/h1,5-7,9-10,15,17H,4,8,11-13H2,2H3/t15-,17+,19-/m0/s1.
What are the key properties of ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate?
ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate has a molecular weight of 359.45 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R,5R)-2-(benzenesulfonyl)-2-cyano-5-prop-2-ynylcyclopentyl]acetate is sourced from PubChem (CID 139040246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).