(3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine

C14H20ClNO — CID 86322289

IUPAC(3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine
SMILESCC[C@H](C)c1ccc(O[C@@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-3-10(2)11-4-5-14(13(15)8-11)17-12-6-7-16-9-12/h4-5,8,10,12,16H,3,6-7,9H2,1-2H3/t10-,12+/m0/s1
InChIKeyRJAVNZAOVOORKZ-CMPLNLGQSA-N
MW253.77 g/mol
LogP3.59
Rot. Bonds4

About (3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine

(3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine (PubChem CID 86322289) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is (3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine
PubChem CID86322289
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name(3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine
SMILESCC[C@H](C)c1ccc(O[C@@H]2CCNC2)c(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-3-10(2)11-4-5-14(13(15)8-11)17-12-6-7-16-9-12/h4-5,8,10,12,16H,3,6-7,9H2,1-2H3/t10-,12+/m0/s1
InChIKeyRJAVNZAOVOORKZ-CMPLNLGQSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]piperidine
CID 86322273
3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine
CID 56830812
3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride
CID 56830692
(3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine
CID 86322321
4-(2-bromo-4-butan-2-ylphenoxy)piperidine
CID 56830691
4-[2-bromo-4-[(2S)-butan-2-yl]phenoxy]piperidine
CID 86322054
(3R)-3-(2-chloro-4-methoxyphenoxy)pyrrolidine
CID 86322342
(3S)-3-[2-[(2S)-butan-2-yl]-4-chlorophenoxy]piperidine
CID 86322422
(3R)-3-(4-chloro-2-propan-2-ylphenoxy)pyrrolidine
CID 86322333
4-[2-[(2S)-butan-2-yl]-4-chlorophenoxy]piperidine
CID 86322426
(3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine
CID 86322122
3-(2-chloro-4-ethylphenoxy)piperidine;hydrochloride
CID 56830828

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine?
The IUPAC name of (3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine (CID 86322289) is (3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine.
What is the SMILES notation for (3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine?
The canonical SMILES for (3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine is CC[C@H](C)c1ccc(O[C@@H]2CCNC2)c(Cl)c1.
What is the InChIKey of (3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine?
The InChIKey is RJAVNZAOVOORKZ-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-3-10(2)11-4-5-14(13(15)8-11)17-12-6-7-16-9-12/h4-5,8,10,12,16H,3,6-7,9H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of (3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine?
(3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine has a molecular weight of 253.77 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine is sourced from PubChem (CID 86322289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).