tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H29N3O4 — CID 163764815

IUPACtert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(C2=CC(C(=O)N(O)Cc3ccccc3)=NCC2)C1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)30-22(28)25-13-7-10-19(16-25)18-11-12-24-20(14-18)21(27)26(29)15-17-8-5-4-6-9-17/h4-6,8-10,14,29H,7,11-13,15-16H2,1-3H3
InChIKeyMBIKOPILZOZNQB-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 163764815) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID163764815
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nametert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(C2=CC(C(=O)N(O)Cc3ccccc3)=NCC2)C1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)30-22(28)25-13-7-10-19(16-25)18-11-12-24-20(14-18)21(27)26(29)15-17-8-5-4-6-9-17/h4-6,8-10,14,29H,7,11-13,15-16H2,1-3H3
InChIKeyMBIKOPILZOZNQB-UHFFFAOYSA-N
XLogP3.74
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169312691
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[benzyl-(2-methylbenzoyl)amino]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143423150
tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164584630
tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171543664
tert-butyl 5-(1-methyl-2-oxo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166162669
tert-butyl 4-[[benzyl(ethyl)sulfamoyl]-methylamino]piperidine-1-carboxylate
CID 100648914
tert-butyl 3-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dihydropyrrole-1-carboxylate
CID 172585205
tert-butyl 5-[3-(benzenesulfonyl)prop-1-en-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134900539
tert-butyl 5-[(7R)-6-benzyl-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 162309433
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 163764815) is tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(C2=CC(C(=O)N(O)Cc3ccccc3)=NCC2)C1.
What is the InChIKey of tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MBIKOPILZOZNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-23(2,3)30-22(28)25-13-7-10-19(16-25)18-11-12-24-20(14-18)21(27)26(29)15-17-8-5-4-6-9-17/h4-6,8-10,14,29H,7,11-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-[benzyl(hydroxy)carbamoyl]-2,3-dihydropyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 163764815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).