(3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol

C18H25ClFNO3 — CID 129483737

IUPAC(3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESC[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1CCOc1ccc(F)cc1Cl
InChIInChI=1S/C18H25ClFNO3/c1-18(22)6-9-23-12-14(18)16-3-2-7-21(16)8-10-24-17-5-4-13(20)11-15(17)19/h4-5,11,14,16,22H,2-3,6-10,12H2,1H3/t14-,16-,18-/m0/s1
InChIKeyHQJPAPJSWJWYAH-ZVZYQTTQSA-N
MW357.85 g/mol
LogP3.11
Rot. Bonds5

About (3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol

(3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol (PubChem CID 129483737) has the molecular formula C18H25ClFNO3 and a molecular weight of 357.85 g/mol. Its IUPAC name is (3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
PubChem CID129483737
Molecular FormulaC18H25ClFNO3
Molecular Weight357.85 g/mol
Exact Mass357.15
IUPAC Name(3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESC[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1CCOc1ccc(F)cc1Cl
InChIInChI=1S/C18H25ClFNO3/c1-18(22)6-9-23-12-14(18)16-3-2-7-21(16)8-10-24-17-5-4-13(20)11-15(17)19/h4-5,11,14,16,22H,2-3,6-10,12H2,1H3/t14-,16-,18-/m0/s1
InChIKeyHQJPAPJSWJWYAH-ZVZYQTTQSA-N
XLogP3.11
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
The IUPAC name of (3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol (CID 129483737) is (3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol.
What is the SMILES notation for (3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
The canonical SMILES for (3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol is C[C@]1(O)CCOC[C@H]1[C@@H]1CCCN1CCOc1ccc(F)cc1Cl.
What is the InChIKey of (3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
The InChIKey is HQJPAPJSWJWYAH-ZVZYQTTQSA-N. The full InChI is InChI=1S/C18H25ClFNO3/c1-18(22)6-9-23-12-14(18)16-3-2-7-21(16)8-10-24-17-5-4-13(20)11-15(17)19/h4-5,11,14,16,22H,2-3,6-10,12H2,1H3/t14-,16-,18-/m0/s1.
What are the key properties of (3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
(3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol has a molecular weight of 357.85 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2S)-1-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol is sourced from PubChem (CID 129483737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).