tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate

C15H25N3O4 — CID 123631799

IUPACtert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCONC1CN(C(=O)OC(C)(C)C)CC=C1CC(N)=O
InChIInChI=1S/C15H25N3O4/c1-5-8-21-17-12-10-18(14(20)22-15(2,3)4)7-6-11(12)9-13(16)19/h5-6,12,17H,1,7-10H2,2-4H3,(H2,16,19)
InChIKeyRPTWCSWVMHBOEC-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.11
Rot. Bonds6

About tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 123631799) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID123631799
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Nametert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCONC1CN(C(=O)OC(C)(C)C)CC=C1CC(N)=O
InChIInChI=1S/C15H25N3O4/c1-5-8-21-17-12-10-18(14(20)22-15(2,3)4)7-6-11(12)9-13(16)19/h5-6,12,17H,1,7-10H2,2-4H3,(H2,16,19)
InChIKeyRPTWCSWVMHBOEC-UHFFFAOYSA-N
XLogP1.11
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123206923
tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 57019319
tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate
CID 174848974
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
CID 126573329
tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123597908
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 167461421
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate
CID 122592019
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxy-5-(prop-2-enoxyamino)piperidine-1,2-dicarboxylate
CID 122592007
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 123631799) is tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate is C=CCONC1CN(C(=O)OC(C)(C)C)CC=C1CC(N)=O.
What is the InChIKey of tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RPTWCSWVMHBOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-5-8-21-17-12-10-18(14(20)22-15(2,3)4)7-6-11(12)9-13(16)19/h5-6,12,17H,1,7-10H2,2-4H3,(H2,16,19).
What are the key properties of tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-2-oxoethyl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 123631799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).