4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid

C16H21N3O6 — CID 170157322

IUPAC4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid
SMILESO=C(NCCN1CCN(C(=O)O)CC1C(=O)O)OCc1ccccc1
InChIInChI=1S/C16H21N3O6/c20-14(21)13-10-19(16(23)24)9-8-18(13)7-6-17-15(22)25-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,17,22)(H,20,21)(H,23,24)
InChIKeyOBAGAZICNOJOEJ-UHFFFAOYSA-N
MW351.36 g/mol
LogP0.66
Rot. Bonds6

About 4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid

4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid (PubChem CID 170157322) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid
PubChem CID170157322
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid
SMILESO=C(NCCN1CCN(C(=O)O)CC1C(=O)O)OCc1ccccc1
InChIInChI=1S/C16H21N3O6/c20-14(21)13-10-19(16(23)24)9-8-18(13)7-6-17-15(22)25-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,17,22)(H,20,21)(H,23,24)
InChIKeyOBAGAZICNOJOEJ-UHFFFAOYSA-N
XLogP0.66
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
CID 101131452
(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
benzyl N-[2-(3-phenylmethoxyazetidin-1-yl)ethyl]carbamate
CID 137333145
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
CID 118585539
benzyl N-[2-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]carbamate
CID 138607185
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[2-(2-oxopiperidin-1-yl)ethyl]carbamate
CID 110722771
benzyl N-[5-(3-hydroxypyrrolidin-1-yl)pentyl]carbamate
CID 151856393

Frequently Asked Questions

What is the IUPAC name of 4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid?
The IUPAC name of 4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid (CID 170157322) is 4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid?
The canonical SMILES for 4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid is O=C(NCCN1CCN(C(=O)O)CC1C(=O)O)OCc1ccccc1.
What is the InChIKey of 4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid?
The InChIKey is OBAGAZICNOJOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c20-14(21)13-10-19(16(23)24)9-8-18(13)7-6-17-15(22)25-11-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,17,22)(H,20,21)(H,23,24).
What are the key properties of 4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid?
4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid is sourced from PubChem (CID 170157322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).