(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine

C16H23NOS — CID 91754979

IUPAC(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
SMILESCSc1ccc(O[C@]2(C)CCN(CC3CC3)C2)cc1
InChIInChI=1S/C16H23NOS/c1-16(9-10-17(12-16)11-13-3-4-13)18-14-5-7-15(19-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3/t16-/m1/s1
InChIKeyNBLYVOKOJMLIRY-MRXNPFEDSA-N
MW277.43 g/mol
LogP3.66
Rot. Bonds5

About (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine

(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine (PubChem CID 91754979) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine.

Molecular Properties

Compound Name(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
PubChem CID91754979
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
SMILESCSc1ccc(O[C@]2(C)CCN(CC3CC3)C2)cc1
InChIInChI=1S/C16H23NOS/c1-16(9-10-17(12-16)11-13-3-4-13)18-14-5-7-15(19-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3/t16-/m1/s1
InChIKeyNBLYVOKOJMLIRY-MRXNPFEDSA-N
XLogP3.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Cyclopropylmethyl)-4-[(4-methylsulfanylphenoxy)methyl]piperidine;hydrochloride
CID 10381812
1-[2-(4-Benzylsulfanyl-phenoxy)-ethyl]-pyrrolidine
CID 10829026
1-(Cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
CID 155523230
1-Benzyl-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine
CID 46943781
1-Cyclopropylmethyl-4-(4-methylsulfanyl-phenoxymethyl)-piperidine; hydrochloride
CID 10381813
3-(4-Methylsulfanylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 162568983
3-cyclopropyl-N,N-dimethyl-3-(3-methylsulfanylphenoxy)propan-1-amine
CID 20426593
3-cyclopropyl-N,N-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine
CID 20426613
1-Methyl-2-[2-(4-methylsulfanylphenoxy)ethyl]pyrrolidine
CID 23339207
2-[2-(4-Ethylsulfanylphenoxy)ethyl]-1-methylpyrrolidine
CID 23339472
N,N-dimethyl-3-(4-methylsulfanylphenoxy)propan-1-amine
CID 53920600
1-[2-(4-Propan-2-ylsulfonylphenoxy)ethyl]pyrrolidine
CID 57992644

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine?
The IUPAC name of (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine (CID 91754979) is (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine.
What is the SMILES notation for (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine?
The canonical SMILES for (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine is CSc1ccc(O[C@]2(C)CCN(CC3CC3)C2)cc1.
What is the InChIKey of (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine?
The InChIKey is NBLYVOKOJMLIRY-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23NOS/c1-16(9-10-17(12-16)11-13-3-4-13)18-14-5-7-15(19-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine?
(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine has a molecular weight of 277.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine is sourced from PubChem (CID 91754979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).