tert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C12H21N3O2 — CID 170016264

IUPACtert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[H]/N=C/C1=C(N)C[C@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21N3O2/c1-8-5-10(14)9(6-13)7-15(8)11(16)17-12(2,3)4/h6,8,13H,5,7,14H2,1-4H3/b13-6+/t8-/m0/s1
InChIKeyQPWBPKKYBDPLFZ-UVDXRHSJSA-N
MW239.32 g/mol
LogP1.88
Rot. Bonds1

About tert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170016264) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is tert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170016264
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nametert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[H]/N=C/C1=C(N)C[C@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21N3O2/c1-8-5-10(14)9(6-13)7-15(8)11(16)17-12(2,3)4/h6,8,13H,5,7,14H2,1-4H3/b13-6+/t8-/m0/s1
InChIKeyQPWBPKKYBDPLFZ-UVDXRHSJSA-N
XLogP1.88
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-amino-4-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170016245
tert-butyl 4-amino-5-(2-methoxy-2-oxoethanimidoyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155716367
tert-butyl 3,6-dimethyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;ethane
CID 176669163
tert-butyl 2-methyl-5-methylidenepiperidine-1-carboxylate
CID 152995833
5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 165143086
tert-butyl (2S,4Z)-4-(2-hydroxyethylidene)-2-methylpiperidine-1-carboxylate
CID 67459081
tert-butyl (6S)-6-methyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 154631016
tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate
CID 91577025
tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate
CID 118230392
tert-butyl (2S)-4-ethyl-2-methyl-5-oxopiperazine-1-carboxylate
CID 90740557
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl 6-methoxy-3-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 153373718

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170016264) is tert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is [H]/N=C/C1=C(N)C[C@H](C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QPWBPKKYBDPLFZ-UVDXRHSJSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8-5-10(14)9(6-13)7-15(8)11(16)17-12(2,3)4/h6,8,13H,5,7,14H2,1-4H3/b13-6+/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 239.32 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-amino-5-methanimidoyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170016264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).