(2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one

C16H31NO2 — CID 139476992

IUPAC(2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one
SMILESCOC(C)[C@@H](C(=O)N1CC(C)C[C@H]1C(C)C)C(C)C
InChIInChI=1S/C16H31NO2/c1-10(2)14-8-12(5)9-17(14)16(18)15(11(3)4)13(6)19-7/h10-15H,8-9H2,1-7H3/t12?,13?,14-,15-/m0/s1
InChIKeyFUQSRQYDCJHBLS-WUCCLRPBSA-N
MW269.43 g/mol
LogP3.19
Rot. Bonds5

About (2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one

(2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one (PubChem CID 139476992) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is (2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one
PubChem CID139476992
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name(2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one
SMILESCOC(C)[C@@H](C(=O)N1CC(C)C[C@H]1C(C)C)C(C)C
InChIInChI=1S/C16H31NO2/c1-10(2)14-8-12(5)9-17(14)16(18)15(11(3)4)13(6)19-7/h10-15H,8-9H2,1-7H3/t12?,13?,14-,15-/m0/s1
InChIKeyFUQSRQYDCJHBLS-WUCCLRPBSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (3S)-4-methyl-3-[(2S,4S)-4-methyl-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate
CID 58226823
1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-phenylpropan-1-one
CID 146518635
methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58536799
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
N-[(2S)-1-[(4R)-2,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylpropanamide;methyl formate;propane
CID 165393780
(2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride
CID 53471285
2-methyl-1-[4-methyl-2-(2-methylpropyl)pyrrolidin-1-yl]propan-1-one
CID 147250143
1-[5-methyl-2,3-di(propan-2-yl)piperidin-1-yl]ethanone
CID 170293881
1-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxybutan-1-one
CID 130711049
(2R)-2-amino-1-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
CID 104939664
1-(2,4-dimethylpyrrolidin-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 115734691
1-[(2R)-2-iodo-4-(methoxymethyl)pyrrolidin-1-yl]-3-methoxy-2-methylbutan-1-one
CID 147941866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one (CID 139476992) is (2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one is COC(C)[C@@H](C(=O)N1CC(C)C[C@H]1C(C)C)C(C)C.
What is the InChIKey of (2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one?
The InChIKey is FUQSRQYDCJHBLS-WUCCLRPBSA-N. The full InChI is InChI=1S/C16H31NO2/c1-10(2)14-8-12(5)9-17(14)16(18)15(11(3)4)13(6)19-7/h10-15H,8-9H2,1-7H3/t12?,13?,14-,15-/m0/s1.
What are the key properties of (2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one?
(2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one has a molecular weight of 269.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methoxyethyl)-3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 139476992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).