methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate

C20H28FN3O4 — CID 100866593

IUPACmethyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)C1
InChIInChI=1S/C20H28FN3O4/c1-13-10-24(11-14(2)28-13)18-7-6-16(9-17(18)21)22-20(26)23-8-4-5-15(12-23)19(25)27-3/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H,22,26)/t13-,14-,15+/m0/s1
InChIKeyVAJSNIUHAUKOTE-SOUVJXGZSA-N
MW393.46 g/mol
LogP2.86
Rot. Bonds3

About methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate

methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate (PubChem CID 100866593) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate
PubChem CID100866593
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Namemethyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)C1
InChIInChI=1S/C20H28FN3O4/c1-13-10-24(11-14(2)28-13)18-7-6-16(9-17(18)21)22-20(26)23-8-4-5-15(12-23)19(25)27-3/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H,22,26)/t13-,14-,15+/m0/s1
InChIKeyVAJSNIUHAUKOTE-SOUVJXGZSA-N
XLogP2.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate (CID 100866593) is methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate is COC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)C1.
What is the InChIKey of methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate?
The InChIKey is VAJSNIUHAUKOTE-SOUVJXGZSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-13-10-24(11-14(2)28-13)18-7-6-16(9-17(18)21)22-20(26)23-8-4-5-15(12-23)19(25)27-3/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H,22,26)/t13-,14-,15+/m0/s1.
What are the key properties of methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate?
methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 100866593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).