1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one

C16H31NO3 — CID 129252993

IUPAC1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one
SMILESCC[C@@H]1CC(COC)CN1C(=O)C(C(C)C)C(C)OC
InChIInChI=1S/C16H31NO3/c1-7-14-8-13(10-19-5)9-17(14)16(18)15(11(2)3)12(4)20-6/h11-15H,7-10H2,1-6H3/t12?,13?,14-,15?/m1/s1
InChIKeyDNFDCIBWQVAPLL-MIGSVPMKSA-N
MW285.43 g/mol
LogP2.57
Rot. Bonds7

About 1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one

1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one (PubChem CID 129252993) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one
PubChem CID129252993
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one
SMILESCC[C@@H]1CC(COC)CN1C(=O)C(C(C)C)C(C)OC
InChIInChI=1S/C16H31NO3/c1-7-14-8-13(10-19-5)9-17(14)16(18)15(11(2)3)12(4)20-6/h11-15H,7-10H2,1-6H3/t12?,13?,14-,15?/m1/s1
InChIKeyDNFDCIBWQVAPLL-MIGSVPMKSA-N
XLogP2.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one?
The IUPAC name of 1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one (CID 129252993) is 1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one?
The canonical SMILES for 1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one is CC[C@@H]1CC(COC)CN1C(=O)C(C(C)C)C(C)OC.
What is the InChIKey of 1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one?
The InChIKey is DNFDCIBWQVAPLL-MIGSVPMKSA-N. The full InChI is InChI=1S/C16H31NO3/c1-7-14-8-13(10-19-5)9-17(14)16(18)15(11(2)3)12(4)20-6/h11-15H,7-10H2,1-6H3/t12?,13?,14-,15?/m1/s1.
What are the key properties of 1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one?
1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one has a molecular weight of 285.43 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-ethyl-4-(methoxymethyl)pyrrolidin-1-yl]-2-(1-methoxyethyl)-3-methylbutan-1-one is sourced from PubChem (CID 129252993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).