(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

C18H30N4O3 — CID 163318602

IUPAC(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCCNc1ncc(CN2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)cn1
InChIInChI=1S/C18H30N4O3/c1-4-19-17-20-9-14(10-21-17)11-22-8-6-15(23)18(12-22,16(24)25)7-5-13(2)3/h9-10,13,15,23H,4-8,11-12H2,1-3H3,(H,24,25)(H,19,20,21)/t15-,18-/m1/s1
InChIKeyANMBPMCMYTZIGT-CRAIPNDOSA-N
MW350.46 g/mol
LogP1.98
Rot. Bonds8

About (3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 163318602) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID163318602
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCCNc1ncc(CN2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)cn1
InChIInChI=1S/C18H30N4O3/c1-4-19-17-20-9-14(10-21-17)11-22-8-6-15(23)18(12-22,16(24)25)7-5-13(2)3/h9-10,13,15,23H,4-8,11-12H2,1-3H3,(H,24,25)(H,19,20,21)/t15-,18-/m1/s1
InChIKeyANMBPMCMYTZIGT-CRAIPNDOSA-N
XLogP1.98
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 163318602) is (3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is CCNc1ncc(CN2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)cn1.
What is the InChIKey of (3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is ANMBPMCMYTZIGT-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-4-19-17-20-9-14(10-21-17)11-22-8-6-15(23)18(12-22,16(24)25)7-5-13(2)3/h9-10,13,15,23H,4-8,11-12H2,1-3H3,(H,24,25)(H,19,20,21)/t15-,18-/m1/s1.
What are the key properties of (3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 350.46 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 163318602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).