4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid

C20H30N2O3 — CID 95876961

IUPAC4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCC(C)(CN1CC[C@@H](Cc2ccc(C(=O)O)cc2)C1)N1CCOCC1
InChIInChI=1S/C20H30N2O3/c1-20(2,22-9-11-25-12-10-22)15-21-8-7-17(14-21)13-16-3-5-18(6-4-16)19(23)24/h3-6,17H,7-15H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyVIAGAWINOWHFEU-KRWDZBQOSA-N
MW346.47 g/mol
LogP2.36
Rot. Bonds6

About 4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid

4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 95876961) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID95876961
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESCC(C)(CN1CC[C@@H](Cc2ccc(C(=O)O)cc2)C1)N1CCOCC1
InChIInChI=1S/C20H30N2O3/c1-20(2,22-9-11-25-12-10-22)15-21-8-7-17(14-21)13-16-3-5-18(6-4-16)19(23)24/h3-6,17H,7-15H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyVIAGAWINOWHFEU-KRWDZBQOSA-N
XLogP2.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 95876961) is 4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid is CC(C)(CN1CC[C@@H](Cc2ccc(C(=O)O)cc2)C1)N1CCOCC1.
What is the InChIKey of 4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is VIAGAWINOWHFEU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-20(2,22-9-11-25-12-10-22)15-21-8-7-17(14-21)13-16-3-5-18(6-4-16)19(23)24/h3-6,17H,7-15H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid?
4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 346.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(2-methyl-2-morpholin-4-ylpropyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95876961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).