1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid

C21H28N2O6 — CID 22611929

IUPAC1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)COC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C21H28N2O6/c24-19(23-10-4-7-17(13-23)20(25)26)15-28-18-8-11-22(12-9-18)21(27)29-14-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H,25,26)
InChIKeyWKGNMSHWVBJPJK-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.13
Rot. Bonds6

About 1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid

1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid (PubChem CID 22611929) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid
PubChem CID22611929
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)COC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C21H28N2O6/c24-19(23-10-4-7-17(13-23)20(25)26)15-28-18-8-11-22(12-9-18)21(27)29-14-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H,25,26)
InChIKeyWKGNMSHWVBJPJK-UHFFFAOYSA-N
XLogP2.13
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl piperidine-1-carboxylate
CID 158057698
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 4-(2-aminoacetyl)azepane-1-carboxylate
CID 115006849
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
CID 59142667
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
2-methoxy-1-[(3S)-3-(3-phenylmethoxyazetidine-1-carbonyl)piperidin-1-yl]ethanone
CID 97208983
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid (CID 22611929) is 1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)COC2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of 1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid?
The InChIKey is WKGNMSHWVBJPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c24-19(23-10-4-7-17(13-23)20(25)26)15-28-18-8-11-22(12-9-18)21(27)29-14-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H,25,26).
What are the key properties of 1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid?
1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid has a molecular weight of 404.46 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 22611929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).