(3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine

C18H20ClNO — CID 71562713

IUPAC(3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine
SMILESCc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C18H20ClNO/c1-13-11-16(19)7-8-17(13)21-18(15-9-10-20-12-15)14-5-3-2-4-6-14/h2-8,11,15,18,20H,9-10,12H2,1H3/t15-,18-/m0/s1
InChIKeyZBOZPXXCXYETEE-YJBOKZPZSA-N
MW301.82 g/mol
LogP4.38
Rot. Bonds4

About (3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine

(3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine (PubChem CID 71562713) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is (3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine
PubChem CID71562713
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name(3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine
SMILESCc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C18H20ClNO/c1-13-11-16(19)7-8-17(13)21-18(15-9-10-20-12-15)14-5-3-2-4-6-14/h2-8,11,15,18,20H,9-10,12H2,1H3/t15-,18-/m0/s1
InChIKeyZBOZPXXCXYETEE-YJBOKZPZSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine (CID 71562713) is (3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine is Cc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine?
The InChIKey is ZBOZPXXCXYETEE-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-13-11-16(19)7-8-17(13)21-18(15-9-10-20-12-15)14-5-3-2-4-6-14/h2-8,11,15,18,20H,9-10,12H2,1H3/t15-,18-/m0/s1.
What are the key properties of (3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine?
(3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine has a molecular weight of 301.82 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(R)-(4-chloro-2-methylphenoxy)-phenylmethyl]pyrrolidine is sourced from PubChem (CID 71562713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).