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

C18H28N4O3 — CID 97112160

IUPAC(3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(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)/t18-/m0/s1
InChIKeyNDRMMBLTRYBDLW-SFHVURJKSA-N
MW348.45 g/mol
LogP1.78
Rot. Bonds7

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

(3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 97112160) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
PubChem CID97112160
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(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)/t18-/m0/s1
InChIKeyNDRMMBLTRYBDLW-SFHVURJKSA-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

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

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Related Compounds

8-(5-Fluoro-2-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56890794
1-[4-(Ethylamino)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72915520
[1-[5-Fluoro-4-(1-pyrrolidinyl)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol
CID 72916904
(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 86283799
2-Acetyl-8-[(2-amino-5-pyrimidinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72898465
(4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97204992
8-(5-Fluoro-2-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56887373
1-[5-Fluoro-4-(methylamino)-2-pyrimidinyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72872904
(3R)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95711347
(3S)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95711348
(3R)-8-(5-fluoropyrimidin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95713652
(3S)-8-(5-fluoropyrimidin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95713653

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid (CID 97112160) is (3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid is COCC[C@@]1(C(=O)O)CCCN(Cc2cnc(N3CCCC3)nc2)C1.
What is the InChIKey of (3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is NDRMMBLTRYBDLW-SFHVURJKSA-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)/t18-/m0/s1.
What are the key properties of (3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid?
(3S)-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 (3S)-3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97112160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).