(2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine

C16H25NO — CID 28750060

IUPAC(2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine
SMILESCc1cccc(C(C)(C)C)c1OC[C@@H]1CCCN1
InChIInChI=1S/C16H25NO/c1-12-7-5-9-14(16(2,3)4)15(12)18-11-13-8-6-10-17-13/h5,7,9,13,17H,6,8,10-11H2,1-4H3/t13-/m0/s1
InChIKeyZTIKWUOOXOQMFW-ZDUSSCGKSA-N
MW247.38 g/mol
LogP3.42
Rot. Bonds3

About (2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine

(2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine (PubChem CID 28750060) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine
PubChem CID28750060
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine
SMILESCc1cccc(C(C)(C)C)c1OC[C@@H]1CCCN1
InChIInChI=1S/C16H25NO/c1-12-7-5-9-14(16(2,3)4)15(12)18-11-13-8-6-10-17-13/h5,7,9,13,17H,6,8,10-11H2,1-4H3/t13-/m0/s1
InChIKeyZTIKWUOOXOQMFW-ZDUSSCGKSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2,6-dichlorophenoxy)methyl]pyrrolidine
CID 102820117
2-[(2,3-dimethylphenoxy)methyl]piperidine
CID 43823216
3,5-dimethyl-4-(pyrrolidin-2-ylmethoxy)benzonitrile
CID 65470583
2-(2,6-dimethylphenoxy)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119514519
2-(phenoxymethyl)pyrrolidine;hydrochloride
CID 67802747
(2R)-2-[(3,5-dimethylphenoxy)methyl]pyrrolidine
CID 59628765
(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine
CID 107284582
N-[2-(2,6-dimethylphenoxy)ethyl]-2-pyrrolidin-2-ylacetamide
CID 119734952
2-[[3-(1,1-difluoroethyl)-2-methoxyphenyl]methyl]pyrrolidine
CID 117391311
4-chloro-5-methyl-2-[[(2R)-pyrrolidin-2-yl]methoxy]pyrimidine
CID 97163146
2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine;hydrochloride
CID 69002051
(2R)-2-[(2,3,5-trimethylphenoxy)methyl]pyrrolidine
CID 102820009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine?
The IUPAC name of (2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine (CID 28750060) is (2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine?
The canonical SMILES for (2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine is Cc1cccc(C(C)(C)C)c1OC[C@@H]1CCCN1.
What is the InChIKey of (2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine?
The InChIKey is ZTIKWUOOXOQMFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO/c1-12-7-5-9-14(16(2,3)4)15(12)18-11-13-8-6-10-17-13/h5,7,9,13,17H,6,8,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine?
(2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine has a molecular weight of 247.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine is sourced from PubChem (CID 28750060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).