2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid

C20H27NO7 — CID 171619097

IUPAC2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid
SMILESCC(=O)O[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H27NO7/c1-13(22)27-17-9-10-21(19(25)28-20(2,3)4)16(17)11-14-5-7-15(8-6-14)26-12-18(23)24/h5-8,16-17H,9-12H2,1-4H3,(H,23,24)/t16-,17-/m1/s1
InChIKeyNZUULTURYMIJME-IAGOWNOFSA-N
MW393.44 g/mol
LogP2.63
Rot. Bonds6

About 2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid

2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid (PubChem CID 171619097) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid
PubChem CID171619097
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Name2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid
SMILESCC(=O)O[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H27NO7/c1-13(22)27-17-9-10-21(19(25)28-20(2,3)4)16(17)11-14-5-7-15(8-6-14)26-12-18(23)24/h5-8,16-17H,9-12H2,1-4H3,(H,23,24)/t16-,17-/m1/s1
InChIKeyNZUULTURYMIJME-IAGOWNOFSA-N
XLogP2.63
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

tert-butyl (2R,3R)-2-[(4-methoxyphenyl)methyl]-3-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]ethylcarbamoyloxy]pyrrolidine-1-carboxylate
CID 177120723
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216
tert-butyl (2R,3S)-3-benzoyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 56989727
tert-butyl (2R,3R)-3-benzoyloxy-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 86662915
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
2-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 83488189
tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 99936576
tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 164762600
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137461473
tert-butyl (2S,3R)-3-hydroxy-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 11035659

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid (CID 171619097) is 2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid is CC(=O)O[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid?
The InChIKey is NZUULTURYMIJME-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H27NO7/c1-13(22)27-17-9-10-21(19(25)28-20(2,3)4)16(17)11-14-5-7-15(8-6-14)26-12-18(23)24/h5-8,16-17H,9-12H2,1-4H3,(H,23,24)/t16-,17-/m1/s1.
What are the key properties of 2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid?
2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid has a molecular weight of 393.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R,3R)-3-acetyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 171619097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).