(3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine

C15H21F2NO2 — CID 175176896

IUPAC(3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine
SMILESCC(C)COc1cc([C@@H]2CCNC2)ccc1OC(F)F
InChIInChI=1S/C15H21F2NO2/c1-10(2)9-19-14-7-11(12-5-6-18-8-12)3-4-13(14)20-15(16)17/h3-4,7,10,12,15,18H,5-6,8-9H2,1-2H3/t12-/m1/s1
InChIKeyCEJVWIPRAOFMJD-GFCCVEGCSA-N
MW285.33 g/mol
LogP3.40
Rot. Bonds6

About (3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine

(3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine (PubChem CID 175176896) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is (3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine
PubChem CID175176896
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Name(3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine
SMILESCC(C)COc1cc([C@@H]2CCNC2)ccc1OC(F)F
InChIInChI=1S/C15H21F2NO2/c1-10(2)9-19-14-7-11(12-5-6-18-8-12)3-4-13(14)20-15(16)17/h3-4,7,10,12,15,18H,5-6,8-9H2,1-2H3/t12-/m1/s1
InChIKeyCEJVWIPRAOFMJD-GFCCVEGCSA-N
XLogP3.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-ethoxy-4-methoxyphenyl)pyrrolidine
CID 116989297
3-(4-piperidin-3-yl-2-propan-2-yloxyphenoxy)propane-1,2-diol
CID 117100276
2-(2-ethoxy-4-piperidin-3-ylphenoxy)propanamide
CID 117100260
3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine
CID 10467846
3-(4-butoxy-3-propan-2-yloxyphenyl)piperidine
CID 117100267
(3R)-3-(4-iodo-3-methoxyphenyl)pyrrolidine
CID 130969820
1-(2-methoxy-5-pyrrolidin-3-ylphenyl)-N,N-dimethylmethanamine
CID 82620503
3-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 84705043
(4R)-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidin-2-one
CID 11543770
3-[4-(difluoromethoxy)phenyl]piperidine
CID 117326655
4-(4-piperidin-3-yl-2-propan-2-yloxyphenoxy)butan-2-one
CID 117100282
2-(2-methoxy-4-piperidin-3-ylphenoxy)propanamide
CID 117100231

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine?
The IUPAC name of (3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine (CID 175176896) is (3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine?
The canonical SMILES for (3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine is CC(C)COc1cc([C@@H]2CCNC2)ccc1OC(F)F.
What is the InChIKey of (3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine?
The InChIKey is CEJVWIPRAOFMJD-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-10(2)9-19-14-7-11(12-5-6-18-8-12)3-4-13(14)20-15(16)17/h3-4,7,10,12,15,18H,5-6,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of (3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine?
(3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine has a molecular weight of 285.33 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(difluoromethoxy)-3-(2-methylpropoxy)phenyl]pyrrolidine is sourced from PubChem (CID 175176896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).