2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide

C21H26N2O5 — CID 174681345

IUPAC2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide
SMILESCOC(c1ccccc1)(c1ccccc1)C(O)C(=O)O.NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H16O4.C5H10N2O/c1-20-16(14(17)15(18)19,12-8-4-2-5-9-12)13-10-6-3-7-11-13;6-5(8)4-2-1-3-7-4/h2-11,14,17H,1H3,(H,18,19);4,7H,1-3H2,(H2,6,8)/t;4-/m.0/s1
InChIKeyCUSJOYQSLVDVNI-VWMHFEHESA-N
MW386.45 g/mol
LogP1.25
Rot. Bonds6

About 2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide

2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide (PubChem CID 174681345) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide
PubChem CID174681345
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide
SMILESCOC(c1ccccc1)(c1ccccc1)C(O)C(=O)O.NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H16O4.C5H10N2O/c1-20-16(14(17)15(18)19,12-8-4-2-5-9-12)13-10-6-3-7-11-13;6-5(8)4-2-1-3-7-4/h2-11,14,17H,1H3,(H,18,19);4,7H,1-3H2,(H2,6,8)/t;4-/m.0/s1
InChIKeyCUSJOYQSLVDVNI-VWMHFEHESA-N
XLogP1.25
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 157368519
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CID 70056458
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CID 19802280
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CID 177141949
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CID 93398876
phenyl-[(2S)-pyrrolidin-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 21080202
(2R)-N-(2-methyl-2-phenylpropyl)piperidine-2-carboxamide;hydrochloride
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methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
CID 70062434
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CID 25171258

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide?
The IUPAC name of 2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide (CID 174681345) is 2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide.
What is the SMILES notation for 2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide?
The canonical SMILES for 2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide is COC(c1ccccc1)(c1ccccc1)C(O)C(=O)O.NC(=O)[C@@H]1CCCN1.
What is the InChIKey of 2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide?
The InChIKey is CUSJOYQSLVDVNI-VWMHFEHESA-N. The full InChI is InChI=1S/C16H16O4.C5H10N2O/c1-20-16(14(17)15(18)19,12-8-4-2-5-9-12)13-10-6-3-7-11-13;6-5(8)4-2-1-3-7-4/h2-11,14,17H,1H3,(H,18,19);4,7H,1-3H2,(H2,6,8)/t;4-/m.0/s1.
What are the key properties of 2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide?
2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide is sourced from PubChem (CID 174681345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).