ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate

C16H21NO4S — CID 167880370

IUPACethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)C1
InChIInChI=1S/C16H21NO4S/c1-2-21-16(18)14-8-9-17(11-14)22(19,20)15-7-6-12-4-3-5-13(12)10-15/h6-7,10,14H,2-5,8-9,11H2,1H3/t14-/m1/s1
InChIKeyCWNSJIJSCOQQRV-CQSZACIVSA-N
MW323.41 g/mol
LogP1.75
Rot. Bonds4

About ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate

ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate (PubChem CID 167880370) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate
PubChem CID167880370
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Nameethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)C1
InChIInChI=1S/C16H21NO4S/c1-2-21-16(18)14-8-9-17(11-14)22(19,20)15-7-6-12-4-3-5-13(12)10-15/h6-7,10,14H,2-5,8-9,11H2,1H3/t14-/m1/s1
InChIKeyCWNSJIJSCOQQRV-CQSZACIVSA-N
XLogP1.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidine-3-carboxylate
CID 6930883
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
(3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 18274396
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
(4-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809179
(2-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809181
2-chloroprop-2-enyl 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate
CID 55459134
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
(3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-3-amine
CID 115301718

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate (CID 167880370) is ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)C1.
What is the InChIKey of ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate?
The InChIKey is CWNSJIJSCOQQRV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-2-21-16(18)14-8-9-17(11-14)22(19,20)15-7-6-12-4-3-5-13(12)10-15/h6-7,10,14H,2-5,8-9,11H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate?
ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 167880370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).