4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid

C17H23NO5 — CID 154035201

IUPAC4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C1(COCc2ccccc2)CCN(C(=O)O)CC1
InChIInChI=1S/C17H23NO5/c1-2-23-15(19)17(8-10-18(11-9-17)16(20)21)13-22-12-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,20,21)
InChIKeyBROJZDUEBGGQRP-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.53
Rot. Bonds6

About 4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid

4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid (PubChem CID 154035201) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid
PubChem CID154035201
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C1(COCc2ccccc2)CCN(C(=O)O)CC1
InChIInChI=1S/C17H23NO5/c1-2-23-15(19)17(8-10-18(11-9-17)16(20)21)13-22-12-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,20,21)
InChIKeyBROJZDUEBGGQRP-UHFFFAOYSA-N
XLogP2.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxycarbonyl-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 18536406
ethyl 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 58399380
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
4-ethoxycarbonyl-4-(2-iodoethyl)piperidine-1-carboxylic acid
CID 18536484
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate
CID 169265710

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid (CID 154035201) is 4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid is CCOC(=O)C1(COCc2ccccc2)CCN(C(=O)O)CC1.
What is the InChIKey of 4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid?
The InChIKey is BROJZDUEBGGQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-2-23-15(19)17(8-10-18(11-9-17)16(20)21)13-22-12-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,20,21).
What are the key properties of 4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid?
4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 154035201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).