(2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid

C18H17ClFNO4 — CID 141125536

IUPAC(2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCO[C@H]([C@@H](Oc2cccc(Cl)c2F)c2ccccc2)C1
InChIInChI=1S/C18H17ClFNO4/c19-13-7-4-8-14(16(13)20)25-17(12-5-2-1-3-6-12)15-11-21(18(22)23)9-10-24-15/h1-8,15,17H,9-11H2,(H,22,23)/t15-,17-/m0/s1
InChIKeyGHBCQWRWIRNYRN-RDJZCZTQSA-N
MW365.79 g/mol
LogP3.98
Rot. Bonds4

About (2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid

(2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid (PubChem CID 141125536) has the molecular formula C18H17ClFNO4 and a molecular weight of 365.79 g/mol. Its IUPAC name is (2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid
PubChem CID141125536
Molecular FormulaC18H17ClFNO4
Molecular Weight365.79 g/mol
Exact Mass365.08
IUPAC Name(2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCO[C@H]([C@@H](Oc2cccc(Cl)c2F)c2ccccc2)C1
InChIInChI=1S/C18H17ClFNO4/c19-13-7-4-8-14(16(13)20)25-17(12-5-2-1-3-6-12)15-11-21(18(22)23)9-10-24-15/h1-8,15,17H,9-11H2,(H,22,23)/t15-,17-/m0/s1
InChIKeyGHBCQWRWIRNYRN-RDJZCZTQSA-N
XLogP3.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid (CID 141125536) is (2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid is O=C(O)N1CCO[C@H]([C@@H](Oc2cccc(Cl)c2F)c2ccccc2)C1.
What is the InChIKey of (2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid?
The InChIKey is GHBCQWRWIRNYRN-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H17ClFNO4/c19-13-7-4-8-14(16(13)20)25-17(12-5-2-1-3-6-12)15-11-21(18(22)23)9-10-24-15/h1-8,15,17H,9-11H2,(H,22,23)/t15-,17-/m0/s1.
What are the key properties of (2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid?
(2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid has a molecular weight of 365.79 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-(3-chloro-2-fluorophenoxy)-phenylmethyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 141125536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).