1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one

C17H31NO4 — CID 162135786

IUPAC1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one
SMILESCOCCC(=O)C[C@@H]1CC(C(=O)CCCO)N(C(C)(C)C)C1
InChIInChI=1S/C17H31NO4/c1-17(2,3)18-12-13(10-14(20)7-9-22-4)11-15(18)16(21)6-5-8-19/h13,15,19H,5-12H2,1-4H3/t13-,15?/m1/s1
InChIKeyZJGMBMCBGMDWIS-AFYYWNPRSA-N
MW313.44 g/mol
LogP1.81
Rot. Bonds9

About 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one

1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one (PubChem CID 162135786) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one
PubChem CID162135786
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one
SMILESCOCCC(=O)C[C@@H]1CC(C(=O)CCCO)N(C(C)(C)C)C1
InChIInChI=1S/C17H31NO4/c1-17(2,3)18-12-13(10-14(20)7-9-22-4)11-15(18)16(21)6-5-8-19/h13,15,19H,5-12H2,1-4H3/t13-,15?/m1/s1
InChIKeyZJGMBMCBGMDWIS-AFYYWNPRSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,5R)-1-ethyl-5-(1-hydroxy-3-methylbutyl)-4-methylpyrrolidin-2-yl]ethanone
CID 60089476
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
4-methoxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane
CID 158158845
(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidine-2-carboxylic acid
CID 158547566
4-hydroxy-1-[(4S)-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]butan-1-one;2-methylpropane
CID 160898145
1-[(3S)-1-tert-butyl-5-(hydroxymethyl)pyrrolidin-3-yl]-4-methoxybutan-2-one
CID 161130023
1-[(4S)-4-(4-hydroxy-2-oxobutyl)pyrrolidin-2-yl]-4-methoxybutan-1-one;2-methylpropane
CID 161426937
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-methoxybutan-1-one
CID 162157827
1-[(3S)-1-tert-butyl-5-ethylpyrrolidin-3-yl]-4-hydroxybutan-2-one
CID 167564419
(3S)-3-(hydroxymethyl)-1-[(2S)-1-tetradecanoylpyrrolidin-2-yl]pentane-1,4-dione
CID 157590229

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one?
The IUPAC name of 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one (CID 162135786) is 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one is COCCC(=O)C[C@@H]1CC(C(=O)CCCO)N(C(C)(C)C)C1.
What is the InChIKey of 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one?
The InChIKey is ZJGMBMCBGMDWIS-AFYYWNPRSA-N. The full InChI is InChI=1S/C17H31NO4/c1-17(2,3)18-12-13(10-14(20)7-9-22-4)11-15(18)16(21)6-5-8-19/h13,15,19H,5-12H2,1-4H3/t13-,15?/m1/s1.
What are the key properties of 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one?
1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one has a molecular weight of 313.44 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1-tert-butyl-4-(4-methoxy-2-oxobutyl)pyrrolidin-2-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 162135786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).