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

C21H29FN2O3 — CID 42402923

IUPACmethyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)C[C@H](C(=O)N2CCCCC2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C21H29FN2O3/c1-4-21(20(26)27-3)14-17(19(25)24-12-6-5-7-13-24)18(23(21)2)15-8-10-16(22)11-9-15/h8-11,17-18H,4-7,12-14H2,1-3H3/t17-,18-,21-/m0/s1
InChIKeyWZTINYUWRGGPOY-WFXMLNOXSA-N
MW376.47 g/mol
LogP3.15
Rot. Bonds4

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

methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 42402923) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID42402923
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Namemethyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCC[C@@]1(C(=O)OC)C[C@H](C(=O)N2CCCCC2)[C@H](c2ccc(F)cc2)N1C
InChIInChI=1S/C21H29FN2O3/c1-4-21(20(26)27-3)14-17(19(25)24-12-6-5-7-13-24)18(23(21)2)15-8-10-16(22)11-9-15/h8-11,17-18H,4-7,12-14H2,1-3H3/t17-,18-,21-/m0/s1
InChIKeyWZTINYUWRGGPOY-WFXMLNOXSA-N
XLogP3.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate (CID 42402923) is methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate is CC[C@@]1(C(=O)OC)C[C@H](C(=O)N2CCCCC2)[C@H](c2ccc(F)cc2)N1C.
What is the InChIKey of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is WZTINYUWRGGPOY-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-4-21(20(26)27-3)14-17(19(25)24-12-6-5-7-13-24)18(23(21)2)15-8-10-16(22)11-9-15/h8-11,17-18H,4-7,12-14H2,1-3H3/t17-,18-,21-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 376.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 42402923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).