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

C15H29NO2 — CID 167690366

IUPAC1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one
SMILESCCC1C[C@@H](CC(=O)CCOC)CN1C(C)(C)C
InChIInChI=1S/C15H29NO2/c1-6-13-9-12(10-14(17)7-8-18-5)11-16(13)15(2,3)4/h12-13H,6-11H2,1-5H3/t12-,13?/m0/s1
InChIKeyWVNSLLFAAZJITC-UEWDXFNNSA-N
MW255.40 g/mol
LogP2.88
Rot. Bonds6

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

1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one (PubChem CID 167690366) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one.

Molecular Properties

Compound Name1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one
PubChem CID167690366
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one
SMILESCCC1C[C@@H](CC(=O)CCOC)CN1C(C)(C)C
InChIInChI=1S/C15H29NO2/c1-6-13-9-12(10-14(17)7-8-18-5)11-16(13)15(2,3)4/h12-13H,6-11H2,1-5H3/t12-,13?/m0/s1
InChIKeyWVNSLLFAAZJITC-UEWDXFNNSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-hydroxybutan-2-one
CID 157521555
1-[(3S)-1-tert-butyl-5-(methoxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
CID 160645966
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-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one
CID 162157827
1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one
CID 167564419
1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one
CID 167572211
3-Methoxy-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171938186

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one?
The IUPAC name of 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one (CID 167690366) is 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one.
What is the SMILES notation for 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one?
The canonical SMILES for 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one is CCC1C[C@@H](CC(=O)CCOC)CN1C(C)(C)C.
What is the InChIKey of 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one?
The InChIKey is WVNSLLFAAZJITC-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H29NO2/c1-6-13-9-12(10-14(17)7-8-18-5)11-16(13)15(2,3)4/h12-13H,6-11H2,1-5H3/t12-,13?/m0/s1.
What are the key properties of 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one?
1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one has a molecular weight of 255.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one is sourced from PubChem (CID 167690366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).