(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one

C13H24N2O2 — CID 104921277

IUPAC(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one
SMILESCCC(C)[C@H](N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C13H24N2O2/c1-4-10(2)12(14)13(16)15-7-5-11(6-8-15)9-17-3/h5,10,12H,4,6-9,14H2,1-3H3/t10?,12-/m0/s1
InChIKeyCGLBPJUGAWHPCR-KFJBMODSSA-N
MW240.35 g/mol
LogP1.16
Rot. Bonds5

About (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one

(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one (PubChem CID 104921277) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one
PubChem CID104921277
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one
SMILESCCC(C)[C@H](N)C(=O)N1CC=C(COC)CC1
InChIInChI=1S/C13H24N2O2/c1-4-10(2)12(14)13(16)15-7-5-11(6-8-15)9-17-3/h5,10,12H,4,6-9,14H2,1-3H3/t10?,12-/m0/s1
InChIKeyCGLBPJUGAWHPCR-KFJBMODSSA-N
XLogP1.16
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one (CID 104921277) is (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one is CCC(C)[C@H](N)C(=O)N1CC=C(COC)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one?
The InChIKey is CGLBPJUGAWHPCR-KFJBMODSSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-4-10(2)12(14)13(16)15-7-5-11(6-8-15)9-17-3/h5,10,12H,4,6-9,14H2,1-3H3/t10?,12-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one?
(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one has a molecular weight of 240.35 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 104921277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).