(3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid

C18H24N2O3 — CID 122120959

IUPAC(3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1CCCc2ccccc21)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C18H24N2O3/c1-12-10-19(11-15(12)18(22)23)13(2)17(21)20-9-5-7-14-6-3-4-8-16(14)20/h3-4,6,8,12-13,15H,5,7,9-11H2,1-2H3,(H,22,23)/t12-,13?,15-/m1/s1
InChIKeyKXEVETVQFLQPNL-ILWWEHDPSA-N
MW316.40 g/mol
LogP2.01
Rot. Bonds3

About (3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122120959) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122120959
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N1CCCc2ccccc21)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C18H24N2O3/c1-12-10-19(11-15(12)18(22)23)13(2)17(21)20-9-5-7-14-6-3-4-8-16(14)20/h3-4,6,8,12-13,15H,5,7,9-11H2,1-2H3,(H,22,23)/t12-,13?,15-/m1/s1
InChIKeyKXEVETVQFLQPNL-ILWWEHDPSA-N
XLogP2.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954024
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride
CID 120761030
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)propan-1-one
CID 78786405
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)propan-1-one
CID 95327955
(2S)-2-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7994047
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 51168048
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 2442399
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 4883425
2-[4-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2-phenylacetonitrile
CID 112799371

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid (CID 122120959) is (3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid is CC(C(=O)N1CCCc2ccccc21)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KXEVETVQFLQPNL-ILWWEHDPSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12-10-19(11-15(12)18(22)23)13(2)17(21)20-9-5-7-14-6-3-4-8-16(14)20/h3-4,6,8,12-13,15H,5,7,9-11H2,1-2H3,(H,22,23)/t12-,13?,15-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).