1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one

C15H29NO3 — CID 160645966

IUPAC1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
SMILESCOCCC(=O)C[C@@H]1CC(COC)N(C(C)(C)C)C1
InChIInChI=1S/C15H29NO3/c1-15(2,3)16-10-12(8-13(16)11-19-5)9-14(17)6-7-18-4/h12-13H,6-11H2,1-5H3/t12-,13?/m0/s1
InChIKeyRJUCPCQGKOIOGO-UEWDXFNNSA-N
MW271.40 g/mol
LogP2.12
Rot. Bonds7

About 1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one

1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one (PubChem CID 160645966) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one.

Molecular Properties

Compound Name1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
PubChem CID160645966
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
SMILESCOCCC(=O)C[C@@H]1CC(COC)N(C(C)(C)C)C1
InChIInChI=1S/C15H29NO3/c1-15(2,3)16-10-12(8-13(16)11-19-5)9-14(17)6-7-18-4/h12-13H,6-11H2,1-5H3/t12-,13?/m0/s1
InChIKeyRJUCPCQGKOIOGO-UEWDXFNNSA-N
XLogP2.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(Methoxymethyl)-1,4,5-trimethyl-4-tritiopyrrolidin-2-yl]ethanone
CID 57578961
1-[2-(Methoxymethyl)-1,4,5-trimethylpyrrolidin-4-id-2-yl]ethanone;yttrium
CID 57578965
1-[2-(Methoxymethyl)-1,4,4,5-tetramethylpyrrolidin-2-yl]ethanone
CID 57578968
1-[2-(Methoxymethyl)-1,5-dimethylpyrrolidin-4-id-2-yl]ethanone;yttrium
CID 57578969
1-[(2S,5R)-5-(methoxymethyl)-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 122532911
methyl (4S)-1-tert-butyl-4-(4-hydroxy-2-oxobutyl)pyrrolidine-2-carboxylate
CID 148272429
1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-hydroxybutan-2-one
CID 157521555
(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid
CID 158547566
1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
CID 161130023
methyl (4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylate
CID 161931525
1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one
CID 167690366
1-[2-(Methoxymethyl)-1,4,5-trimethylpyrrolidin-2-yl]ethanone
CID 57578966

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one?
The IUPAC name of 1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one (CID 160645966) is 1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one.
What is the SMILES notation for 1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one?
The canonical SMILES for 1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one is COCCC(=O)C[C@@H]1CC(COC)N(C(C)(C)C)C1.
What is the InChIKey of 1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one?
The InChIKey is RJUCPCQGKOIOGO-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H29NO3/c1-15(2,3)16-10-12(8-13(16)11-19-5)9-14(17)6-7-18-4/h12-13H,6-11H2,1-5H3/t12-,13?/m0/s1.
What are the key properties of 1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one?
1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one has a molecular weight of 271.40 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one is sourced from PubChem (CID 160645966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).