(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

C26H30N2O8 — CID 170308260

IUPAC(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
SMILESCOC(=O)c1c(OC[C@H]2C[C@H](Oc3ccc4c(c3)NC(=O)CC4)CN2C(=O)O)cccc1OC(C)C
InChIInChI=1S/C26H30N2O8/c1-15(2)35-22-6-4-5-21(24(22)25(30)33-3)34-14-17-11-19(13-28(17)26(31)32)36-18-9-7-16-8-10-23(29)27-20(16)12-18/h4-7,9,12,15,17,19H,8,10-11,13-14H2,1-3H3,(H,27,29)(H,31,32)/t17-,19+/m1/s1
InChIKeyCAMFPDQTGVMSAG-MJGOQNOKSA-N
MW498.53 g/mol
LogP3.72
Rot. Bonds8

About (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

(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 (PubChem CID 170308260) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170308260
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Name(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
SMILESCOC(=O)c1c(OC[C@H]2C[C@H](Oc3ccc4c(c3)NC(=O)CC4)CN2C(=O)O)cccc1OC(C)C
InChIInChI=1S/C26H30N2O8/c1-15(2)35-22-6-4-5-21(24(22)25(30)33-3)34-14-17-11-19(13-28(17)26(31)32)36-18-9-7-16-8-10-23(29)27-20(16)12-18/h4-7,9,12,15,17,19H,8,10-11,13-14H2,1-3H3,(H,27,29)(H,31,32)/t17-,19+/m1/s1
InChIKeyCAMFPDQTGVMSAG-MJGOQNOKSA-N
XLogP3.72
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(2R,4S)-2-(benzoyloxymethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]pyrrolidine-1-carboxylic acid
CID 170308305
(2R)-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68985199
7-(4-ethylcyclohexyl)oxy-3,4-dihydro-1H-quinolin-2-one
CID 114940266
5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]thiophene-2-carboxylic acid
CID 114939878
7-(2-oxopropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 112704281
N-(3-methylbutan-2-yl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetamide
CID 114940002
7-(2,2-diethoxyethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 114939923
N-[3-[2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]piperidin-1-yl]ethoxy]phenyl]methanesulfonamide
CID 46888986
7-cycloheptyloxy-3,4-dihydro-1H-quinolin-2-one
CID 114940056
7-fluoro-6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 128983155
N-(2-methylpropyl)-2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]propanamide
CID 114939986
7-[(4-ethylphenyl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 114940161

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)c1c(OC[C@H]2C[C@H](Oc3ccc4c(c3)NC(=O)CC4)CN2C(=O)O)cccc1OC(C)C.
What is the InChIKey of (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?
The InChIKey is CAMFPDQTGVMSAG-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H30N2O8/c1-15(2)35-22-6-4-5-21(24(22)25(30)33-3)34-14-17-11-19(13-28(17)26(31)32)36-18-9-7-16-8-10-23(29)27-20(16)12-18/h4-7,9,12,15,17,19H,8,10-11,13-14H2,1-3H3,(H,27,29)(H,31,32)/t17-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.53 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170308260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).