tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate

C27H30N2O6 — CID 58194889

IUPACtert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)CO)N(C(=O)OC(C)(C)C)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C27H30N2O6/c1-27(2,3)35-26(32)29-15-19(13-23(29)24(31)16-30)34-25-14-21(17-8-6-5-7-9-17)28-22-12-18(33-4)10-11-20(22)25/h5-12,14,19,23,30H,13,15-16H2,1-4H3/t19-,23+/m1/s1
InChIKeyVMIAJSJJXDFZRP-XXBNENTESA-N
MW478.55 g/mol
LogP4.23
Rot. Bonds6

About tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate (PubChem CID 58194889) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
PubChem CID58194889
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Nametert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)CO)N(C(=O)OC(C)(C)C)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C27H30N2O6/c1-27(2,3)35-26(32)29-15-19(13-23(29)24(31)16-30)34-25-14-21(17-8-6-5-7-9-17)28-22-12-18(33-4)10-11-20(22)25/h5-12,14,19,23,30H,13,15-16H2,1-4H3/t19-,23+/m1/s1
InChIKeyVMIAJSJJXDFZRP-XXBNENTESA-N
XLogP4.23
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

(1R)-2-ethyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59907519
(2S,4R)-4-(7-methyl-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59044925
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 58021869
(1R)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59412431
tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamothioyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 59127598
(2S,4R)-4-[7-methoxy-2-(1-methyl-2,3-dihydroindol-5-yl)quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59783200
(2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 143643438
1-O-tert-butyl 2-O-methyl 4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
CID 20773673
(2S)-1-(benzylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 143643502
2-(cyclopropylcarbamoyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylic acid
CID 141060869
tert-butyl (2S,4S)-2-[[(1R,2S)-1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 143643300
1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 123817611

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate (CID 58194889) is tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)CO)N(C(=O)OC(C)(C)C)C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is VMIAJSJJXDFZRP-XXBNENTESA-N. The full InChI is InChI=1S/C27H30N2O6/c1-27(2,3)35-26(32)29-15-19(13-23(29)24(31)16-30)34-25-14-21(17-8-6-5-7-9-17)28-22-12-18(33-4)10-11-20(22)25/h5-12,14,19,23,30H,13,15-16H2,1-4H3/t19-,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(2-hydroxyacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58194889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).