4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid

C20H23ClN4O4 — CID 130303193

IUPAC4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(NCCc1cnc(N2CCN(C(=O)O)CC2)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C20H23ClN4O4/c21-17-12-16(6-7-22-19(26)29-14-15-4-2-1-3-5-15)13-23-18(17)24-8-10-25(11-9-24)20(27)28/h1-5,12-13H,6-11,14H2,(H,22,26)(H,27,28)
InChIKeyMXYOCWRPYVIYHY-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.00
Rot. Bonds6

About 4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 130303193) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is 4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID130303193
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(NCCc1cnc(N2CCN(C(=O)O)CC2)c(Cl)c1)OCc1ccccc1
InChIInChI=1S/C20H23ClN4O4/c21-17-12-16(6-7-22-19(26)29-14-15-4-2-1-3-5-15)13-23-18(17)24-8-10-25(11-9-24)20(27)28/h1-5,12-13H,6-11,14H2,(H,22,26)(H,27,28)
InChIKeyMXYOCWRPYVIYHY-UHFFFAOYSA-N
XLogP3.00
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 123796335
4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid
CID 170157322
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
benzyl 2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]acetate
CID 26262954
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate
CID 138986465
N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 27826647
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
4-[3-chloro-5-(2-hydroxypropylcarbamoyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 68916173
benzyl N-[2-(1-methylbenzimidazol-5-yl)ethyl]carbamate
CID 110791642
benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 102257694
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 130303193) is 4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid is O=C(NCCc1cnc(N2CCN(C(=O)O)CC2)c(Cl)c1)OCc1ccccc1.
What is the InChIKey of 4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is MXYOCWRPYVIYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c21-17-12-16(6-7-22-19(26)29-14-15-4-2-1-3-5-15)13-23-18(17)24-8-10-25(11-9-24)20(27)28/h1-5,12-13H,6-11,14H2,(H,22,26)(H,27,28).
What are the key properties of 4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 418.88 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[2-(phenylmethoxycarbonylamino)ethyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 130303193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).