(3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine

C18H21F2NOS — CID 178091359

IUPAC(3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine
SMILESCSc1cccc2cccc(CCN3CC[C@H](OC(F)F)C3)c12
InChIInChI=1S/C18H21F2NOS/c1-23-16-7-3-6-13-4-2-5-14(17(13)16)8-10-21-11-9-15(12-21)22-18(19)20/h2-7,15,18H,8-12H2,1H3/t15-/m0/s1
InChIKeyYWYGKRGJMXLIHF-HNNXBMFYSA-N
MW337.44 g/mol
LogP4.42
Rot. Bonds6

About (3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine

(3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine (PubChem CID 178091359) has the molecular formula C18H21F2NOS and a molecular weight of 337.44 g/mol. Its IUPAC name is (3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine
PubChem CID178091359
Molecular FormulaC18H21F2NOS
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine
SMILESCSc1cccc2cccc(CCN3CC[C@H](OC(F)F)C3)c12
InChIInChI=1S/C18H21F2NOS/c1-23-16-7-3-6-13-4-2-5-14(17(13)16)8-10-21-11-9-15(12-21)22-18(19)20/h2-7,15,18H,8-12H2,1H3/t15-/m0/s1
InChIKeyYWYGKRGJMXLIHF-HNNXBMFYSA-N
XLogP4.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline
CID 178091447
8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-ol
CID 178091318
3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(oxan-4-ylmethylsulfinyl)-1H-indole
CID 178014895
3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-4-(thiophen-2-ylmethylsulfonyl)-1H-indole
CID 178014944
5-[8-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]naphthalen-1-yl]oxy-5-oxopentanoic acid
CID 178091400
1-cyclohexyl-2-(8-methylsulfanylnaphthalen-1-yl)ethanone
CID 162399218
1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine
CID 178136893
N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]acetamide
CID 176862240
methyl N-[4-[[3-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]oxy]butyl]carbamate
CID 176862287
3-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-methylsulfanyl-1H-indole
CID 176862227
3-(difluoromethoxy)-1-ethylpiperidine
CID 130226338
1-(2-fluorophenyl)-3-(3-methoxypyrrolidin-1-yl)-N-methylpropan-1-amine
CID 103538884

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine?
The IUPAC name of (3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine (CID 178091359) is (3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine?
The canonical SMILES for (3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine is CSc1cccc2cccc(CCN3CC[C@H](OC(F)F)C3)c12.
What is the InChIKey of (3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine?
The InChIKey is YWYGKRGJMXLIHF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21F2NOS/c1-23-16-7-3-6-13-4-2-5-14(17(13)16)8-10-21-11-9-15(12-21)22-18(19)20/h2-7,15,18H,8-12H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine?
(3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine has a molecular weight of 337.44 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine is sourced from PubChem (CID 178091359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).