methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate

C20H27FN2O4 — CID 42566120

IUPACmethyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)C[C@H](C(=O)N2CCCCO2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C20H27FN2O4/c1-4-20(19(25)26-3)13-16(18(24)23-11-5-6-12-27-23)17(22(20)2)14-7-9-15(21)10-8-14/h7-10,16-17H,4-6,11-13H2,1-3H3/t16-,17-,20-/m0/s1
InChIKeyAIKBGHRSDPATRE-ZWOKBUDYSA-N
MW378.44 g/mol
LogP2.69
Rot. Bonds4

About methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 42566120) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID42566120
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Namemethyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)C[C@H](C(=O)N2CCCCO2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C20H27FN2O4/c1-4-20(19(25)26-3)13-16(18(24)23-11-5-6-12-27-23)17(22(20)2)14-7-9-15(21)10-8-14/h7-10,16-17H,4-6,11-13H2,1-3H3/t16-,17-,20-/m0/s1
InChIKeyAIKBGHRSDPATRE-ZWOKBUDYSA-N
XLogP2.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate (CID 42566120) is methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate is CC[C@@]1(C(=O)OC)C[C@H](C(=O)N2CCCCO2)[C@H](c2ccc(F)cc2)N1C.
What is the InChIKey of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is AIKBGHRSDPATRE-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H27FN2O4/c1-4-20(19(25)26-3)13-16(18(24)23-11-5-6-12-27-23)17(22(20)2)14-7-9-15(21)10-8-14/h7-10,16-17H,4-6,11-13H2,1-3H3/t16-,17-,20-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 42566120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).