(2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid

C22H22N2O6 — CID 170308305

IUPAC(2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid
SMILESO=C1CCc2ccc(O[C@H]3C[C@H](COC(=O)c4ccccc4)N(C(=O)O)C3)cc2N1
InChIInChI=1S/C22H22N2O6/c25-20-9-7-14-6-8-17(11-19(14)23-20)30-18-10-16(24(12-18)22(27)28)13-29-21(26)15-4-2-1-3-5-15/h1-6,8,11,16,18H,7,9-10,12-13H2,(H,23,25)(H,27,28)/t16-,18+/m1/s1
InChIKeyYFWXIFRJNHHGPB-AEFFLSMTSA-N
MW410.43 g/mol
LogP2.93
Rot. Bonds5

About (2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid

(2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid (PubChem CID 170308305) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid
PubChem CID170308305
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid
SMILESO=C1CCc2ccc(O[C@H]3C[C@H](COC(=O)c4ccccc4)N(C(=O)O)C3)cc2N1
InChIInChI=1S/C22H22N2O6/c25-20-9-7-14-6-8-17(11-19(14)23-20)30-18-10-16(24(12-18)22(27)28)13-29-21(26)15-4-2-1-3-5-15/h1-6,8,11,16,18H,7,9-10,12-13H2,(H,23,25)(H,27,28)/t16-,18+/m1/s1
InChIKeyYFWXIFRJNHHGPB-AEFFLSMTSA-N
XLogP2.93
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

(2R,4S)-2-[(2-methoxycarbonyl-3-propan-2-yloxyphenoxy)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid
CID 170308260
7-cycloheptyloxy-3,4-dihydro-1H-quinolin-2-one
CID 114940056
7-(4-ethylcyclohexyl)oxy-3,4-dihydro-1H-quinolin-2-one
CID 114940266
(2R)-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68985199
(2S,4R)-2-(acetyloxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 166644286
6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 170560933
7-fluoro-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 128983155
6-[1-(2-oxo-3-phenoxypropyl)azetidin-3-yl]oxy-3,4-dihydro-1H-quinolin-2-one
CID 90054127
6-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 154738912
tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate
CID 68588682
7-(2-oxopropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 112704281
2-fluoro-2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetic acid
CID 114939875

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid (CID 170308305) is (2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid is O=C1CCc2ccc(O[C@H]3C[C@H](COC(=O)c4ccccc4)N(C(=O)O)C3)cc2N1.
What is the InChIKey of (2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid?
The InChIKey is YFWXIFRJNHHGPB-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H22N2O6/c25-20-9-7-14-6-8-17(11-19(14)23-20)30-18-10-16(24(12-18)22(27)28)13-29-21(26)15-4-2-1-3-5-15/h1-6,8,11,16,18H,7,9-10,12-13H2,(H,23,25)(H,27,28)/t16-,18+/m1/s1.
What are the key properties of (2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid?
(2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170308305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).