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

C14H27NO2 — CID 167564419

IUPAC1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one
SMILESCCC1C[C@@H](CC(=O)CCO)CN1C(C)(C)C
InChIInChI=1S/C14H27NO2/c1-5-12-8-11(9-13(17)6-7-16)10-15(12)14(2,3)4/h11-12,16H,5-10H2,1-4H3/t11-,12?/m0/s1
InChIKeyFCARHINYRFPGHK-PXYINDEMSA-N
MW241.37 g/mol
LogP2.23
Rot. Bonds5

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

1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one (PubChem CID 167564419) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one.

Molecular Properties

Compound Name1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one
PubChem CID167564419
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one
SMILESCCC1C[C@@H](CC(=O)CCO)CN1C(C)(C)C
InChIInChI=1S/C14H27NO2/c1-5-12-8-11(9-13(17)6-7-16)10-15(12)14(2,3)4/h11-12,16H,5-10H2,1-4H3/t11-,12?/m0/s1
InChIKeyFCARHINYRFPGHK-PXYINDEMSA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
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-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
CID 161130023
1-[(4S)-1-tert-butyl-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one
CID 161603525
1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one
CID 162135786
2-Hydroxy-1-methyl-1-azaspiro[4.5]decan-8-one
CID 164033124
1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-methoxybutan-2-one
CID 167690366
1-[(3S)-5-acetyl-1-tert-butylpyrrolidin-3-yl]-4-methoxybutan-2-one
CID 167572211
8-Hydroxy-5,6-dimethyl-1-[5-methyl-1-(6-oxoheptyl)pyrrolidin-3-yl]octan-2-one
CID 172388957

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one?
The IUPAC name of 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one (CID 167564419) is 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one.
What is the SMILES notation for 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one?
The canonical SMILES for 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one is CCC1C[C@@H](CC(=O)CCO)CN1C(C)(C)C.
What is the InChIKey of 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one?
The InChIKey is FCARHINYRFPGHK-PXYINDEMSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-12-8-11(9-13(17)6-7-16)10-15(12)14(2,3)4/h11-12,16H,5-10H2,1-4H3/t11-,12?/m0/s1.
What are the key properties of 1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one?
1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one has a molecular weight of 241.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 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-hydroxybutan-2-one is sourced from PubChem (CID 167564419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).