(3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine

C15H23NO3S — CID 96563395

IUPAC(3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine
SMILESCCS(=O)(=O)N1CC[C@@H](OCCCc2ccccc2)C1
InChIInChI=1S/C15H23NO3S/c1-2-20(17,18)16-11-10-15(13-16)19-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3/t15-/m1/s1
InChIKeySZWXDZIALWWOCU-OAHLLOKOSA-N
MW297.42 g/mol
LogP2.06
Rot. Bonds7

About (3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine

(3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine (PubChem CID 96563395) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is (3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine.

Molecular Properties

Compound Name(3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine
PubChem CID96563395
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name(3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine
SMILESCCS(=O)(=O)N1CC[C@@H](OCCCc2ccccc2)C1
InChIInChI=1S/C15H23NO3S/c1-2-20(17,18)16-11-10-15(13-16)19-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3/t15-/m1/s1
InChIKeySZWXDZIALWWOCU-OAHLLOKOSA-N
XLogP2.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119815560
2-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]acetamide
CID 96558813
1-(3-phenylpropylsulfonyl)-4-propan-2-yloxypiperidine
CID 110725489
4-(2-bromoethoxy)-1-(2-phenylethylsulfonyl)piperidine
CID 82689124
2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977041
[(2R)-4-methylmorpholin-2-yl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 96561473
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
furan-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71860926
3-(cyclopropylmethoxy)-1-ethylsulfonylpyrrolidine
CID 121197695
(3R)-1-ethylsulfonyl-3-(2-phenylethyl)piperidine
CID 42212255
(1-methoxycyclopentyl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 166225739
(1-aminocyclopropyl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119815537

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine?
The IUPAC name of (3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine (CID 96563395) is (3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine.
What is the SMILES notation for (3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine?
The canonical SMILES for (3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine is CCS(=O)(=O)N1CC[C@@H](OCCCc2ccccc2)C1.
What is the InChIKey of (3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine?
The InChIKey is SZWXDZIALWWOCU-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-2-20(17,18)16-11-10-15(13-16)19-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine?
(3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine has a molecular weight of 297.42 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethylsulfonyl-3-(3-phenylpropoxy)pyrrolidine is sourced from PubChem (CID 96563395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).