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

C15H22BrNO — CID 86320096

IUPAC(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine
SMILESCC[C@H](C)c1ccc(OC[C@H]2CCNC2)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-3-11(2)13-4-5-15(14(16)8-13)18-10-12-6-7-17-9-12/h4-5,8,11-12,17H,3,6-7,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyVNQGNGYCEHFOAQ-RYUDHWBXSA-N
MW312.25 g/mol
LogP3.95
Rot. Bonds5

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

(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine (PubChem CID 86320096) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine
PubChem CID86320096
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine
SMILESCC[C@H](C)c1ccc(OC[C@H]2CCNC2)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-3-11(2)13-4-5-15(14(16)8-13)18-10-12-6-7-17-9-12/h4-5,8,11-12,17H,3,6-7,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyVNQGNGYCEHFOAQ-RYUDHWBXSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine
CID 86322062
3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride
CID 56830692
4-(2-bromo-4-butan-2-ylphenoxy)piperidine
CID 56830691
4-[2-bromo-4-[(2S)-butan-2-yl]phenoxy]piperidine
CID 86322054
(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine
CID 86320384
(3R)-3-[[2-[(2R)-butan-2-yl]-4-chlorophenoxy]methyl]pyrrolidine
CID 86320445
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
(3R)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrrolidine
CID 86321098
(3R)-3-[[4-[(2R)-butan-2-yl]phenoxy]methyl]piperidine
CID 26190819
3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 115512109
(3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine
CID 86320109
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine
CID 79403216

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine?
The IUPAC name of (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine (CID 86320096) is (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine?
The canonical SMILES for (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine is CC[C@H](C)c1ccc(OC[C@H]2CCNC2)c(Br)c1.
What is the InChIKey of (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine?
The InChIKey is VNQGNGYCEHFOAQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-3-11(2)13-4-5-15(14(16)8-13)18-10-12-6-7-17-9-12/h4-5,8,11-12,17H,3,6-7,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine?
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine has a molecular weight of 312.25 g/mol, XLogP of 3.95, 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-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine is sourced from PubChem (CID 86320096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).