2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate

C22H31N3O5 — CID 28959635

IUPAC2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate
SMILESNC(=O)[C@@H]1CCC[NH+]1CC[C@H]1CN(C(=O)COc2ccccc2)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C22H31N3O5/c23-22(29)19-7-4-10-24(19)11-9-17-14-25(12-8-16(17)13-21(27)28)20(26)15-30-18-5-2-1-3-6-18/h1-3,5-6,16-17,19H,4,7-15H2,(H2,23,29)(H,27,28)/t16-,17-,19-/m0/s1
InChIKeyGPCQDUZEWFGEDQ-LNLFQRSKSA-N
MW417.51 g/mol
LogP-1.41
Rot. Bonds9

About 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate

2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate (PubChem CID 28959635) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate
PubChem CID28959635
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate
SMILESNC(=O)[C@@H]1CCC[NH+]1CC[C@H]1CN(C(=O)COc2ccccc2)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C22H31N3O5/c23-22(29)19-7-4-10-24(19)11-9-17-14-25(12-8-16(17)13-21(27)28)20(26)15-30-18-5-2-1-3-6-18/h1-3,5-6,16-17,19H,4,7-15H2,(H2,23,29)(H,27,28)/t16-,17-,19-/m0/s1
InChIKeyGPCQDUZEWFGEDQ-LNLFQRSKSA-N
XLogP-1.41
TPSA117.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(N-methylanilino)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74577054
2-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74576902
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 28959865
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-(3-aminopiperidin-1-yl)-2-phenoxyethanone;hydrochloride
CID 119377679
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 28959913
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
(2R)-4-(2-phenoxyacetyl)-1-propan-2-ylpiperazine-2-carboxamide
CID 124999111
1-(4-amino-3-ethylpiperidin-1-yl)-3-phenoxypropan-1-one
CID 81458301

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate (CID 28959635) is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate is NC(=O)[C@@H]1CCC[NH+]1CC[C@H]1CN(C(=O)COc2ccccc2)CC[C@H]1CC(=O)[O-].
What is the InChIKey of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate?
The InChIKey is GPCQDUZEWFGEDQ-LNLFQRSKSA-N. The full InChI is InChI=1S/C22H31N3O5/c23-22(29)19-7-4-10-24(19)11-9-17-14-25(12-8-16(17)13-21(27)28)20(26)15-30-18-5-2-1-3-6-18/h1-3,5-6,16-17,19H,4,7-15H2,(H2,23,29)(H,27,28)/t16-,17-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate?
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate has a molecular weight of 417.51 g/mol, XLogP of -1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-ium-1-yl]ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetate is sourced from PubChem (CID 28959635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).