ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate

C25H27NO5S — CID 56994672

IUPACethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](OCc2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H27NO5S/c1-2-30-25(27)16-22-15-23(31-18-19-8-4-3-5-9-19)17-26(22)32(28,29)24-13-12-20-10-6-7-11-21(20)14-24/h3-14,22-23H,2,15-18H2,1H3/t22-,23+/m0/s1
InChIKeyZCLXKSVRSCZOLY-XZOQPEGZSA-N
MW453.56 g/mol
LogP4.14
Rot. Bonds8

About ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate

ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate (PubChem CID 56994672) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate
PubChem CID56994672
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Nameethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](OCc2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H27NO5S/c1-2-30-25(27)16-22-15-23(31-18-19-8-4-3-5-9-19)17-26(22)32(28,29)24-13-12-20-10-6-7-11-21(20)14-24/h3-14,22-23H,2,15-18H2,1H3/t22-,23+/m0/s1
InChIKeyZCLXKSVRSCZOLY-XZOQPEGZSA-N
XLogP4.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]methanol
CID 57063024
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 69433308
methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate
CID 141046954
[(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate
CID 90725845
(4-methoxy-1-naphthalen-2-ylsulfonylpiperidin-2-yl)methanamine
CID 120718734
1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol
CID 22671709
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
CID 69429484
3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid
CID 87833216
3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid
CID 87833219
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate (CID 56994672) is ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate is CCOC(=O)C[C@@H]1C[C@@H](OCc2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate?
The InChIKey is ZCLXKSVRSCZOLY-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-2-30-25(27)16-22-15-23(31-18-19-8-4-3-5-9-19)17-26(22)32(28,29)24-13-12-20-10-6-7-11-21(20)14-24/h3-14,22-23H,2,15-18H2,1H3/t22-,23+/m0/s1.
What are the key properties of ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate?
ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate has a molecular weight of 453.56 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate is sourced from PubChem (CID 56994672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).