(3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

C18H27N3O3 — CID 97137323

IUPAC(3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCOCc1ncc(CN2CCC[C@@](CC=C(C)C)(C(=O)O)C2)cn1
InChIInChI=1S/C18H27N3O3/c1-14(2)5-7-18(17(22)23)6-4-8-21(13-18)11-15-9-19-16(12-24-3)20-10-15/h5,9-10H,4,6-8,11-13H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyYFIMFKTWVNFBTD-SFHVURJKSA-N
MW333.43 g/mol
LogP2.65
Rot. Bonds7

About (3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

(3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (PubChem CID 97137323) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
PubChem CID97137323
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCOCc1ncc(CN2CCC[C@@](CC=C(C)C)(C(=O)O)C2)cn1
InChIInChI=1S/C18H27N3O3/c1-14(2)5-7-18(17(22)23)6-4-8-21(13-18)11-15-9-19-16(12-24-3)20-10-15/h5,9-10H,4,6-8,11-13H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyYFIMFKTWVNFBTD-SFHVURJKSA-N
XLogP2.65
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (CID 97137323) is (3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is COCc1ncc(CN2CCC[C@@](CC=C(C)C)(C(=O)O)C2)cn1.
What is the InChIKey of (3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The InChIKey is YFIMFKTWVNFBTD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-14(2)5-7-18(17(22)23)6-4-8-21(13-18)11-15-9-19-16(12-24-3)20-10-15/h5,9-10H,4,6-8,11-13H2,1-3H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
(3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97137323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).