methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate

C20H31N3O3 — CID 25275203

IUPACmethyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate
SMILESCCN(C)C(=O)[C@H]1C[C@@](CC(C)C)(C(=O)OC)N(C)[C@H]1c1cccnc1
InChIInChI=1S/C20H31N3O3/c1-7-22(4)18(24)16-12-20(11-14(2)3,19(25)26-6)23(5)17(16)15-9-8-10-21-13-15/h8-10,13-14,16-17H,7,11-12H2,1-6H3/t16-,17-,20-/m0/s1
InChIKeyPRWJLIVCNQEIHV-ZWOKBUDYSA-N
MW361.49 g/mol
LogP2.51
Rot. Bonds6

About methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate (PubChem CID 25275203) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate
PubChem CID25275203
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Namemethyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate
SMILESCCN(C)C(=O)[C@H]1C[C@@](CC(C)C)(C(=O)OC)N(C)[C@H]1c1cccnc1
InChIInChI=1S/C20H31N3O3/c1-7-22(4)18(24)16-12-20(11-14(2)3,19(25)26-6)23(5)17(16)15-9-8-10-21-13-15/h8-10,13-14,16-17H,7,11-12H2,1-6H3/t16-,17-,20-/m0/s1
InChIKeyPRWJLIVCNQEIHV-ZWOKBUDYSA-N
XLogP2.51
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.51
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)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate (CID 25275203) is methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate is CCN(C)C(=O)[C@H]1C[C@@](CC(C)C)(C(=O)OC)N(C)[C@H]1c1cccnc1.
What is the InChIKey of methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate?
The InChIKey is PRWJLIVCNQEIHV-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-7-22(4)18(24)16-12-20(11-14(2)3,19(25)26-6)23(5)17(16)15-9-8-10-21-13-15/h8-10,13-14,16-17H,7,11-12H2,1-6H3/t16-,17-,20-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 25275203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).