2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid

C20H29N3O5 — CID 170433483

IUPAC2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CCC(CN2CCN(C(=O)O)C(CO)C2)CC1
InChIInChI=1S/C20H29N3O5/c24-14-18-13-21(10-11-23(18)19(25)26)12-16-6-8-22(9-7-16)20(27)28-15-17-4-2-1-3-5-17/h1-5,16,18,24H,6-15H2,(H,25,26)
InChIKeyJKEGLDZVUUVSKK-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.69
Rot. Bonds5

About 2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid

2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid (PubChem CID 170433483) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
PubChem CID170433483
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CCC(CN2CCN(C(=O)O)C(CO)C2)CC1
InChIInChI=1S/C20H29N3O5/c24-14-18-13-21(10-11-23(18)19(25)26)12-16-6-8-22(9-7-16)20(27)28-15-17-4-2-1-3-5-17/h1-5,16,18,24H,6-15H2,(H,25,26)
InChIKeyJKEGLDZVUUVSKK-UHFFFAOYSA-N
XLogP1.69
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170433435
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578
(1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174241310
(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170434369
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
CID 171485073
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid (CID 170433483) is 2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid is O=C(OCc1ccccc1)N1CCC(CN2CCN(C(=O)O)C(CO)C2)CC1.
What is the InChIKey of 2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid?
The InChIKey is JKEGLDZVUUVSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c24-14-18-13-21(10-11-23(18)19(25)26)12-16-6-8-22(9-7-16)20(27)28-15-17-4-2-1-3-5-17/h1-5,16,18,24H,6-15H2,(H,25,26).
What are the key properties of 2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid?
2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170433483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).