(2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid

C18H23N2O8- — CID 10178863

IUPAC(2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C(OC(=O)N1CCC[C@@H]1C(=O)O)c1ccccc1N([O-])O
InChIInChI=1S/C18H23N2O8/c1-18(2,3)28-16(23)14(11-7-4-5-8-12(11)20(25)26)27-17(24)19-10-6-9-13(19)15(21)22/h4-5,7-8,13-14,25H,6,9-10H2,1-3H3,(H,21,22)/q-1/t13-,14?/m1/s1
InChIKeyHBEIKCXELCKDBW-KWCCSABGSA-N
MW395.39 g/mol
LogP2.45
Rot. Bonds5

About (2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid

(2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid (PubChem CID 10178863) has the molecular formula C18H23N2O8- and a molecular weight of 395.39 g/mol. Its IUPAC name is (2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid
PubChem CID10178863
Molecular FormulaC18H23N2O8-
Molecular Weight395.39 g/mol
Exact Mass395.15
IUPAC Name(2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C(OC(=O)N1CCC[C@@H]1C(=O)O)c1ccccc1N([O-])O
InChIInChI=1S/C18H23N2O8/c1-18(2,3)28-16(23)14(11-7-4-5-8-12(11)20(25)26)27-17(24)19-10-6-9-13(19)15(21)22/h4-5,7-8,13-14,25H,6,9-10H2,1-3H3,(H,21,22)/q-1/t13-,14?/m1/s1
InChIKeyHBEIKCXELCKDBW-KWCCSABGSA-N
XLogP2.45
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-phenylpropanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175474800
(2S)-1-[2-[2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetyl]pyrrolidine-2-carboxylic acid
CID 70069770
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158451373
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 4892293

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid (CID 10178863) is (2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)C(OC(=O)N1CCC[C@@H]1C(=O)O)c1ccccc1N([O-])O.
What is the InChIKey of (2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid?
The InChIKey is HBEIKCXELCKDBW-KWCCSABGSA-N. The full InChI is InChI=1S/C18H23N2O8/c1-18(2,3)28-16(23)14(11-7-4-5-8-12(11)20(25)26)27-17(24)19-10-6-9-13(19)15(21)22/h4-5,7-8,13-14,25H,6,9-10H2,1-3H3,(H,21,22)/q-1/t13-,14?/m1/s1.
What are the key properties of (2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid?
(2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid has a molecular weight of 395.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-[2-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10178863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).