(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine

C15H22ClNO — CID 86320408

IUPAC(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine
SMILESCC(C)(C)c1cc(Cl)ccc1OC[C@@H]1CCNC1
InChIInChI=1S/C15H22ClNO/c1-15(2,3)13-8-12(16)4-5-14(13)18-10-11-6-7-17-9-11/h4-5,8,11,17H,6-7,9-10H2,1-3H3/t11-/m1/s1
InChIKeyICFMHIGFWSGWEA-LLVKDONJSA-N
MW267.80 g/mol
LogP3.63
Rot. Bonds3

About (3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine

(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine (PubChem CID 86320408) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is (3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine
PubChem CID86320408
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine
SMILESCC(C)(C)c1cc(Cl)ccc1OC[C@@H]1CCNC1
InChIInChI=1S/C15H22ClNO/c1-15(2,3)13-8-12(16)4-5-14(13)18-10-11-6-7-17-9-11/h4-5,8,11,17H,6-7,9-10H2,1-3H3/t11-/m1/s1
InChIKeyICFMHIGFWSGWEA-LLVKDONJSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(2,4-ditert-butylphenoxy)methyl]pyrrolidine
CID 86320135
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
(3R)-3-[[2-[(2R)-butan-2-yl]-4-chlorophenoxy]methyl]pyrrolidine
CID 86320445
3-[[2-(2-fluoropropan-2-yl)phenoxy]methyl]pyrrolidine
CID 115042137
2-[5-chloro-2-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 84702232
3-[(2-benzyl-4-chlorophenoxy)methyl]pyrrolidine
CID 56830487
(3S)-3-[(2,5-dichlorophenoxy)methyl]piperidine
CID 26190671
(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 86321601
(3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine
CID 86320986
3-[(3-chlorophenoxy)methyl]pyrrolidine
CID 56830207
(3S)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 86321036
4-[(4-chloro-2-ethylphenoxy)methyl]piperidine;hydrochloride
CID 56830862

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine?
The IUPAC name of (3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine (CID 86320408) is (3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine?
The canonical SMILES for (3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine is CC(C)(C)c1cc(Cl)ccc1OC[C@@H]1CCNC1.
What is the InChIKey of (3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine?
The InChIKey is ICFMHIGFWSGWEA-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-15(2,3)13-8-12(16)4-5-14(13)18-10-11-6-7-17-9-11/h4-5,8,11,17H,6-7,9-10H2,1-3H3/t11-/m1/s1.
What are the key properties of (3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine?
(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine has a molecular weight of 267.80 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 86320408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).