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

C16H22ClNO2 — CID 66859425

IUPAC(3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine
SMILESClc1ccccc1O[C@@H](C1CCOCC1)[C@@H]1CCNC1
InChIInChI=1S/C16H22ClNO2/c17-14-3-1-2-4-15(14)20-16(13-5-8-18-11-13)12-6-9-19-10-7-12/h1-4,12-13,16,18H,5-11H2/t13-,16+/m1/s1
InChIKeyQNXOZCIMFKCWMZ-CJNGLKHVSA-N
MW295.81 g/mol
LogP3.12
Rot. Bonds4

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

(3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine (PubChem CID 66859425) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is (3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine
PubChem CID66859425
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name(3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine
SMILESClc1ccccc1O[C@@H](C1CCOCC1)[C@@H]1CCNC1
InChIInChI=1S/C16H22ClNO2/c17-14-3-1-2-4-15(14)20-16(13-5-8-18-11-13)12-6-9-19-10-7-12/h1-4,12-13,16,18H,5-11H2/t13-,16+/m1/s1
InChIKeyQNXOZCIMFKCWMZ-CJNGLKHVSA-N
XLogP3.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(R)-(2-chlorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66890173
(3R)-3-[(R)-(2,6-dichlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine
CID 66860705
(3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine
CID 66848904
3-[(3-chloro-2-methylphenoxy)-cyclopropylmethyl]pyrrolidine
CID 76656768
3-[(R)-(3-fluorophenoxy)-(oxan-4-yl)methyl]pyrrolidine
CID 66849048
(3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine
CID 66892158
(3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66892080
3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 66859831
(3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine
CID 66890273
3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine
CID 66848829
4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine
CID 90763620
(3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66889324

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine?
The IUPAC name of (3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine (CID 66859425) is (3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine.
What is the SMILES notation for (3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine?
The canonical SMILES for (3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine is Clc1ccccc1O[C@@H](C1CCOCC1)[C@@H]1CCNC1.
What is the InChIKey of (3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine?
The InChIKey is QNXOZCIMFKCWMZ-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H22ClNO2/c17-14-3-1-2-4-15(14)20-16(13-5-8-18-11-13)12-6-9-19-10-7-12/h1-4,12-13,16,18H,5-11H2/t13-,16+/m1/s1.
What are the key properties of (3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine?
(3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine has a molecular weight of 295.81 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine is sourced from PubChem (CID 66859425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).