(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine

C16H24BrNO — CID 86320384

IUPAC(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine
SMILESCCC(C)(C)c1ccc(OC[C@H]2CCNC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-4-16(2,3)13-5-6-15(14(17)9-13)19-11-12-7-8-18-10-12/h5-6,9,12,18H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
InChIKeyBGMVLCYHBRYTPL-LBPRGKRZSA-N
MW326.28 g/mol
LogP4.12
Rot. Bonds5

About (3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine

(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine (PubChem CID 86320384) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is (3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine
PubChem CID86320384
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine
SMILESCCC(C)(C)c1ccc(OC[C@H]2CCNC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-4-16(2,3)13-5-6-15(14(17)9-13)19-11-12-7-8-18-10-12/h5-6,9,12,18H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
InChIKeyBGMVLCYHBRYTPL-LBPRGKRZSA-N
XLogP4.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 53409587
3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 115512109
4-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]piperidine
CID 53410034
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine
CID 86320096
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine
CID 86320135
(3R)-3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]piperidine
CID 86322185
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine
CID 79403216
3-[(2,4-dibromophenoxy)methyl]piperidine;hydrochloride
CID 56831044
(3S)-3-[(4-iodo-2-methylphenoxy)methyl]pyrrolidine;hydrochloride
CID 166175538
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine
CID 86322062
3-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 53409611

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine?
The IUPAC name of (3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine (CID 86320384) is (3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine?
The canonical SMILES for (3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine is CCC(C)(C)c1ccc(OC[C@H]2CCNC2)c(Br)c1.
What is the InChIKey of (3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine?
The InChIKey is BGMVLCYHBRYTPL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-4-16(2,3)13-5-6-15(14(17)9-13)19-11-12-7-8-18-10-12/h5-6,9,12,18H,4,7-8,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine?
(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine has a molecular weight of 326.28 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine is sourced from PubChem (CID 86320384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).