3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid

C17H25N3O4 — CID 122000111

IUPAC3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid
SMILESCOc1cccc(N2CCC(CNC(=O)N(C)CCC(=O)O)C2)c1
InChIInChI=1S/C17H25N3O4/c1-19(8-7-16(21)22)17(23)18-11-13-6-9-20(12-13)14-4-3-5-15(10-14)24-2/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyXUDIPTUDZURWHJ-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.64
Rot. Bonds7

About 3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid

3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid (PubChem CID 122000111) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid
PubChem CID122000111
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid
SMILESCOc1cccc(N2CCC(CNC(=O)N(C)CCC(=O)O)C2)c1
InChIInChI=1S/C17H25N3O4/c1-19(8-7-16(21)22)17(23)18-11-13-6-9-20(12-13)14-4-3-5-15(10-14)24-2/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyXUDIPTUDZURWHJ-UHFFFAOYSA-N
XLogP1.64
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 94821491
1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 110951116
1-(dicyclopropylmethyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300449
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide
CID 95285621
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylphenyl)acetamide
CID 95296545
1-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 98760898
1-(4-hydroxycyclohexyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300487
(3R)-3-(hydroxymethyl)-N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 98763526
1-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(2-methylphenyl)urea
CID 95157772
(2S)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 122081483
1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119871042
2-[[ethylamino-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365930

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid (CID 122000111) is 3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid is COc1cccc(N2CCC(CNC(=O)N(C)CCC(=O)O)C2)c1.
What is the InChIKey of 3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is XUDIPTUDZURWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-19(8-7-16(21)22)17(23)18-11-13-6-9-20(12-13)14-4-3-5-15(10-14)24-2/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid?
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 335.40 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122000111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).