(3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine

C16H25NO — CID 115460410

IUPAC(3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine
SMILESCC(C)c1cccc(C(C)C)c1O[C@H]1CCNC1
InChIInChI=1S/C16H25NO/c1-11(2)14-6-5-7-15(12(3)4)16(14)18-13-8-9-17-10-13/h5-7,11-13,17H,8-10H2,1-4H3/t13-/m0/s1
InChIKeyZIOXRAOYDOSHQX-ZDUSSCGKSA-N
MW247.38 g/mol
LogP3.67
Rot. Bonds4

About (3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine

(3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine (PubChem CID 115460410) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine
PubChem CID115460410
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine
SMILESCC(C)c1cccc(C(C)C)c1O[C@H]1CCNC1
InChIInChI=1S/C16H25NO/c1-11(2)14-6-5-7-15(12(3)4)16(14)18-13-8-9-17-10-13/h5-7,11-13,17H,8-10H2,1-4H3/t13-/m0/s1
InChIKeyZIOXRAOYDOSHQX-ZDUSSCGKSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(4-chloro-2-propan-2-ylphenoxy)pyrrolidine
CID 86322333
(3R)-3-(4-propan-2-ylphenoxy)pyrrolidine
CID 26192167
3-(2,3-dimethoxyphenoxy)pyrrolidine
CID 83536735
N-(2-propan-2-ylphenyl)piperidin-4-amine
CID 61016047
3-(2,4,6-trimethylphenoxy)pyrrolidine
CID 83532626
(3R)-3-(3-methylphenoxy)pyrrolidine
CID 24795651
3-(3-methylphenoxy)pyrrolidine
CID 18337170
aziridine;1,2-di(propan-2-yl)benzene
CID 88841585
1-(2-methoxy-3-piperidin-3-yloxyphenyl)ethanol
CID 117381500
3-[2-[2,6-di(propan-2-yl)phenoxy]ethyl]piperidine
CID 62356360
3-[4-(1-fluoroethyl)phenoxy]pyrrolidine
CID 115026405
(3S)-3-(2,4-dichloronaphthalen-1-yl)oxypyrrolidine
CID 86322028

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine?
The IUPAC name of (3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine (CID 115460410) is (3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine.
What is the SMILES notation for (3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine?
The canonical SMILES for (3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine is CC(C)c1cccc(C(C)C)c1O[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine?
The InChIKey is ZIOXRAOYDOSHQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO/c1-11(2)14-6-5-7-15(12(3)4)16(14)18-13-8-9-17-10-13/h5-7,11-13,17H,8-10H2,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine?
(3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine has a molecular weight of 247.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine is sourced from PubChem (CID 115460410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).