(3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine

C14H20BrNO — CID 86320109

IUPAC(3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine
SMILESCC(C)c1cc(Br)ccc1OC[C@H]1CCNC1
InChIInChI=1S/C14H20BrNO/c1-10(2)13-7-12(15)3-4-14(13)17-9-11-5-6-16-8-11/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyNKHGIBJNKQSKPE-NSHDSACASA-N
MW298.22 g/mol
LogP3.56
Rot. Bonds4

About (3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine

(3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine (PubChem CID 86320109) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is (3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine
PubChem CID86320109
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name(3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine
SMILESCC(C)c1cc(Br)ccc1OC[C@H]1CCNC1
InChIInChI=1S/C14H20BrNO/c1-10(2)13-7-12(15)3-4-14(13)17-9-11-5-6-16-8-11/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyNKHGIBJNKQSKPE-NSHDSACASA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 86321601
(3R)-3-[[2-[(2R)-butan-2-yl]-4-chlorophenoxy]methyl]pyrrolidine
CID 86320445
(3R)-3-[(4-bromo-2-methylphenoxy)methyl]piperidine
CID 26190956
3-[(4-bromo-2-phenylphenoxy)methyl]pyrrolidine;hydrochloride
CID 56829708
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine
CID 86320096
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
3-[(2,4-dibromophenoxy)methyl]piperidine;hydrochloride
CID 56831044
(3R)-3-[(4-bromo-2-ethylphenoxy)methyl]piperidine
CID 86321965
(3R)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrrolidine
CID 86321098
5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile
CID 90017560
5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid
CID 90017559
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine
CID 79403216

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine?
The IUPAC name of (3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine (CID 86320109) is (3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine is CC(C)c1cc(Br)ccc1OC[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine?
The InChIKey is NKHGIBJNKQSKPE-NSHDSACASA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10(2)13-7-12(15)3-4-14(13)17-9-11-5-6-16-8-11/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine?
(3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine has a molecular weight of 298.22 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine is sourced from PubChem (CID 86320109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).