3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid

C18H28N4O3 — CID 72847501

IUPAC3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(Cc2cnc(N3CCCC3)nc2)C1
InChIInChI=1S/C18H28N4O3/c1-25-10-6-18(16(23)24)5-4-7-21(14-18)13-15-11-19-17(20-12-15)22-8-2-3-9-22/h11-12H,2-10,13-14H2,1H3,(H,23,24)
InChIKeyNDRMMBLTRYBDLW-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.78
Rot. Bonds7

About 3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid

3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 72847501) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
PubChem CID72847501
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCCN(Cc2cnc(N3CCCC3)nc2)C1
InChIInChI=1S/C18H28N4O3/c1-25-10-6-18(16(23)24)5-4-7-21(14-18)13-15-11-19-17(20-12-15)22-8-2-3-9-22/h11-12H,2-10,13-14H2,1H3,(H,23,24)
InChIKeyNDRMMBLTRYBDLW-UHFFFAOYSA-N
XLogP1.78
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 72881029
(3R)-3-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylic acid
CID 97115195
1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72865415
(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97121145
(3R)-3-(2-methoxyethyl)-1-[(4-methoxy-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 97146296
(3R)-1-[(2-amino-3-pyridinyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97122214
(3S)-1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97121048
(3R)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97123160
3-(2-methoxyethyl)-1-[(5-propylfuran-2-yl)methyl]piperidine-3-carboxylic acid
CID 72934146
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72904377
(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97146753
(3R)-3-(2-methoxyethyl)-1-(3-methoxypyrazin-2-yl)piperidine-3-carboxylic acid
CID 97128634

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid (CID 72847501) is 3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid is COCCC1(C(=O)O)CCCN(Cc2cnc(N3CCCC3)nc2)C1.
What is the InChIKey of 3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is NDRMMBLTRYBDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-25-10-6-18(16(23)24)5-4-7-21(14-18)13-15-11-19-17(20-12-15)22-8-2-3-9-22/h11-12H,2-10,13-14H2,1H3,(H,23,24).
What are the key properties of 3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid?
3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 348.45 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 72847501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).