(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine

C19H31NO — CID 86320135

IUPAC(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine
SMILESCC(C)(C)c1ccc(OC[C@H]2CCNC2)c(C(C)(C)C)c1
InChIInChI=1S/C19H31NO/c1-18(2,3)15-7-8-17(16(11-15)19(4,5)6)21-13-14-9-10-20-12-14/h7-8,11,14,20H,9-10,12-13H2,1-6H3/t14-/m0/s1
InChIKeySXMRYZPPCXQBEU-AWEZNQCLSA-N
MW289.46 g/mol
LogP4.27
Rot. Bonds3

About (3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine

(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine (PubChem CID 86320135) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is (3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine
PubChem CID86320135
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine
SMILESCC(C)(C)c1ccc(OC[C@H]2CCNC2)c(C(C)(C)C)c1
InChIInChI=1S/C19H31NO/c1-18(2,3)15-7-8-17(16(11-15)19(4,5)6)21-13-14-9-10-20-12-14/h7-8,11,14,20H,9-10,12-13H2,1-6H3/t14-/m0/s1
InChIKeySXMRYZPPCXQBEU-AWEZNQCLSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine
CID 86320408
4-[2-(2,4-ditert-butylphenoxy)ethyl]piperidine
CID 56829654
3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 115512109
(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine
CID 86320384
3-[[2-(2-fluoropropan-2-yl)phenoxy]methyl]pyrrolidine
CID 115042137
3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 53409587
(3S)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 86321036
3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 53409611
(3R)-3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 58737388
(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 86321601
(3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride
CID 166175538
3-[(2-tert-butylphenoxy)methyl]azetidine
CID 59577199

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine?
The IUPAC name of (3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine (CID 86320135) is (3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine is CC(C)(C)c1ccc(OC[C@H]2CCNC2)c(C(C)(C)C)c1.
What is the InChIKey of (3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine?
The InChIKey is SXMRYZPPCXQBEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H31NO/c1-18(2,3)15-7-8-17(16(11-15)19(4,5)6)21-13-14-9-10-20-12-14/h7-8,11,14,20H,9-10,12-13H2,1-6H3/t14-/m0/s1.
What are the key properties of (3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine?
(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine has a molecular weight of 289.46 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine is sourced from PubChem (CID 86320135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).