[1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium

C14H24N3O4+ — CID 155732023

IUPAC[1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium
SMILESCCOC(=O)C(=[NH2+])C1=C(N)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23N3O4/c1-5-20-12(18)11(16)9-8-17(7-6-10(9)15)13(19)21-14(2,3)4/h16H,5-8,15H2,1-4H3/p+1
InChIKeyBLRIDMNEGFDMLF-UHFFFAOYSA-O
MW298.36 g/mol
LogP-0.40
Rot. Bonds3

About [1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium

[1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium (PubChem CID 155732023) has the molecular formula C14H24N3O4+ and a molecular weight of 298.36 g/mol. Its IUPAC name is [1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium.

Molecular Properties

Compound Name[1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium
PubChem CID155732023
Molecular FormulaC14H24N3O4+
Molecular Weight298.36 g/mol
Exact Mass298.18
IUPAC Name[1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium
SMILESCCOC(=O)C(=[NH2+])C1=C(N)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23N3O4/c1-5-20-12(18)11(16)9-8-17(7-6-10(9)15)13(19)21-14(2,3)4/h16H,5-8,15H2,1-4H3/p+1
InChIKeyBLRIDMNEGFDMLF-UHFFFAOYSA-O
XLogP-0.40
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-ethyl 5-amino-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 54757010
tert-butyl (3Z)-3-(1-ethoxy-1-oxopropan-2-ylidene)piperidine-1-carboxylate
CID 59342422
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
tert-butyl 4-amino-5-(5-chloro-2,4-dihydroxybenzoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89060728
tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
CID 98047446
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
1-O-tert-butyl 4-O-ethyl 5-amino-6-methyl-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 59022540
1-O-tert-butyl 5-O-ethyl 4-[[4-(trifluoromethyl)phenyl]methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 118978304
1-O-tert-butyl 4-O-ethyl 5-(3-aminophenyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 176684654
1-O-tert-butyl 4-O-ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 67425036
1-O-tert-butyl 5-O-ethyl 4-[(4-chloro-2-methylphenyl)methylamino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 70918383

Frequently Asked Questions

What is the IUPAC name of [1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium?
The IUPAC name of [1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium (CID 155732023) is [1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium.
What is the SMILES notation for [1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium?
The canonical SMILES for [1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium is CCOC(=O)C(=[NH2+])C1=C(N)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of [1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium?
The InChIKey is BLRIDMNEGFDMLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23N3O4/c1-5-20-12(18)11(16)9-8-17(7-6-10(9)15)13(19)21-14(2,3)4/h16H,5-8,15H2,1-4H3/p+1.
What are the key properties of [1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium?
[1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium has a molecular weight of 298.36 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2-ethoxy-2-oxoethylidene]azanium is sourced from PubChem (CID 155732023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).