3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid

C18H25NO5 — CID 154868908

IUPAC3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOC1(C(=O)O)CCN(Cc2cccc(C(=O)OC(C)(C)C)c2)C1
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-15(20)14-7-5-6-13(10-14)11-19-9-8-18(12-19,23-4)16(21)22/h5-7,10H,8-9,11-12H2,1-4H3,(H,21,22)
InChIKeyBUVQONGVKPCHLJ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.32
Rot. Bonds5

About 3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid

3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 154868908) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID154868908
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOC1(C(=O)O)CCN(Cc2cccc(C(=O)OC(C)(C)C)c2)C1
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-15(20)14-7-5-6-13(10-14)11-19-9-8-18(12-19,23-4)16(21)22/h5-7,10H,8-9,11-12H2,1-4H3,(H,21,22)
InChIKeyBUVQONGVKPCHLJ-UHFFFAOYSA-N
XLogP2.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122029468
3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid
CID 155193907
3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318978
methyl 3-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)benzoate;hydrochloride
CID 120907762
3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 132777552
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 112747193
2-[(3-acetylphenyl)methyl]-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45169982
lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride
CID 173126199

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 154868908) is 3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid is COC1(C(=O)O)CCN(Cc2cccc(C(=O)OC(C)(C)C)c2)C1.
What is the InChIKey of 3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BUVQONGVKPCHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-17(2,3)24-15(20)14-7-5-6-13(10-14)11-19-9-8-18(12-19,23-4)16(21)22/h5-7,10H,8-9,11-12H2,1-4H3,(H,21,22).
What are the key properties of 3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid?
3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 154868908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).