(2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid

C16H22NO7P — CID 54540544

IUPAC(2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid
SMILESCOC(=O)C1CC(CP(=O)(O)O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H22NO7P/c1-23-15(18)14-9-13(11-25(20,21)22)7-8-17(14)16(19)24-10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H2,20,21,22)
InChIKeyZCWKGTIZZZLDSW-UHFFFAOYSA-N
MW371.33 g/mol
LogP1.75
Rot. Bonds5

About (2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid

(2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid (PubChem CID 54540544) has the molecular formula C16H22NO7P and a molecular weight of 371.33 g/mol. Its IUPAC name is (2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid.

Molecular Properties

Compound Name(2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid
PubChem CID54540544
Molecular FormulaC16H22NO7P
Molecular Weight371.33 g/mol
Exact Mass371.11
IUPAC Name(2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid
SMILESCOC(=O)C1CC(CP(=O)(O)O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H22NO7P/c1-23-15(18)14-9-13(11-25(20,21)22)7-8-17(14)16(19)24-10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H2,20,21,22)
InChIKeyZCWKGTIZZZLDSW-UHFFFAOYSA-N
XLogP1.75
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
2-(5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl)acetic acid
CID 118995022
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
benzyl (2S)-2-dimethoxyphosphorylcarbonylpyrrolidine-1-carboxylate
CID 165341202
1-O-benzyl 2-O-methyl (2R,4R)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11162503

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid?
The IUPAC name of (2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid (CID 54540544) is (2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid.
What is the SMILES notation for (2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid?
The canonical SMILES for (2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid is COC(=O)C1CC(CP(=O)(O)O)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of (2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid?
The InChIKey is ZCWKGTIZZZLDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO7P/c1-23-15(18)14-9-13(11-25(20,21)22)7-8-17(14)16(19)24-10-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H2,20,21,22).
What are the key properties of (2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid?
(2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid has a molecular weight of 371.33 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid is sourced from PubChem (CID 54540544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).