3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid

C18H27N3O4 — CID 174027578

IUPAC3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid
SMILESCCO[C@@H]1C[C@@H](CCC(=O)O)N([C@H]2NNC2OCc2ccccc2)C1
InChIInChI=1S/C18H27N3O4/c1-2-24-15-10-14(8-9-16(22)23)21(11-15)17-18(20-19-17)25-12-13-6-4-3-5-7-13/h3-7,14-15,17-20H,2,8-12H2,1H3,(H,22,23)/t14-,15-,17-,18?/m1/s1
InChIKeyUUJONYKPRXNKED-MWPGWRTMSA-N
MW349.43 g/mol
LogP1.31
Rot. Bonds9

About 3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid

3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 174027578) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid
PubChem CID174027578
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid
SMILESCCO[C@@H]1C[C@@H](CCC(=O)O)N([C@H]2NNC2OCc2ccccc2)C1
InChIInChI=1S/C18H27N3O4/c1-2-24-15-10-14(8-9-16(22)23)21(11-15)17-18(20-19-17)25-12-13-6-4-3-5-7-13/h3-7,14-15,17-20H,2,8-12H2,1H3,(H,22,23)/t14-,15-,17-,18?/m1/s1
InChIKeyUUJONYKPRXNKED-MWPGWRTMSA-N
XLogP1.31
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-phenylmethoxycyclohexyl)propanoic acid
CID 115049002
3-(5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl)propanoic acid
CID 163116148
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
4-(4-phenylmethoxycyclohexyl)butan-2-one
CID 67412875
1-[(2S,4R)-2-(benzhydryloxymethyl)-4-phenylmethoxypyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 101142781
2-benzoyl-5-phenylmethoxy-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3-one
CID 18372275
1-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-1-azabicyclo[4.1.0]heptan-7-yl]butan-1-one
CID 177444812
(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 90217678
3-[(2R)-1-methylpiperidin-2-yl]-1-(3-phenylmethoxyazetidin-1-yl)propan-1-one
CID 97200599

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid (CID 174027578) is 3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid is CCO[C@@H]1C[C@@H](CCC(=O)O)N([C@H]2NNC2OCc2ccccc2)C1.
What is the InChIKey of 3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is UUJONYKPRXNKED-MWPGWRTMSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-2-24-15-10-14(8-9-16(22)23)21(11-15)17-18(20-19-17)25-12-13-6-4-3-5-7-13/h3-7,14-15,17-20H,2,8-12H2,1H3,(H,22,23)/t14-,15-,17-,18?/m1/s1.
What are the key properties of 3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid?
3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 349.43 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R)-4-ethoxy-1-[(3S)-4-phenylmethoxydiazetidin-3-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 174027578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).