(2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid

C22H21NO5 — CID 155166889

IUPAC(2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid
SMILESCC(O)c1oc(=O)c2ccccc2c1-c1cccc([C@H]2CCCN2C(=O)O)c1
InChIInChI=1S/C22H21NO5/c1-13(24)20-19(16-8-2-3-9-17(16)21(25)28-20)15-7-4-6-14(12-15)18-10-5-11-23(18)22(26)27/h2-4,6-9,12-13,18,24H,5,10-11H2,1H3,(H,26,27)/t13?,18-/m1/s1
InChIKeyBONXWKMVSFZWAD-PQJIZZRHSA-N
MW379.41 g/mol
LogP4.33
Rot. Bonds3

About (2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid

(2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid (PubChem CID 155166889) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid
PubChem CID155166889
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid
SMILESCC(O)c1oc(=O)c2ccccc2c1-c1cccc([C@H]2CCCN2C(=O)O)c1
InChIInChI=1S/C22H21NO5/c1-13(24)20-19(16-8-2-3-9-17(16)21(25)28-20)15-7-4-6-14(12-15)18-10-5-11-23(18)22(26)27/h2-4,6-9,12-13,18,24H,5,10-11H2,1H3,(H,26,27)/t13?,18-/m1/s1
InChIKeyBONXWKMVSFZWAD-PQJIZZRHSA-N
XLogP4.33
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylate
CID 155172205
(2S)-2-amino-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 119288516
2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-1-carboxylic acid
CID 174600282
3-methyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
CID 110871522
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2S)-2-(3-phenylphenyl)piperidin-1-yl]propan-1-one
CID 10476117
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 54872576
1-[(2S)-2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 95774688
1-[(2R)-2-(4-phenyl-5-propan-2-yl-1,3-oxazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 95633427
5-amino-2-methyl-1-(2-phenylpyrrolidin-1-yl)pentan-1-one
CID 104683709
[(2R)-2-phenylpyrrolidin-1-yl]-[3-(1-propan-2-ylimidazol-2-yl)phenyl]methanone
CID 125167205
(2R)-2-(3-fluorophenyl)-N-[(1R)-1-phenylethyl]pyrrolidine-1-carbothioamide
CID 97021166
(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
CID 145446747

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid (CID 155166889) is (2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid is CC(O)c1oc(=O)c2ccccc2c1-c1cccc([C@H]2CCCN2C(=O)O)c1.
What is the InChIKey of (2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BONXWKMVSFZWAD-PQJIZZRHSA-N. The full InChI is InChI=1S/C22H21NO5/c1-13(24)20-19(16-8-2-3-9-17(16)21(25)28-20)15-7-4-6-14(12-15)18-10-5-11-23(18)22(26)27/h2-4,6-9,12-13,18,24H,5,10-11H2,1H3,(H,26,27)/t13?,18-/m1/s1.
What are the key properties of (2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]phenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155166889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).