tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C17H29N3O6 — CID 134352765

IUPACtert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=C[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C[C@@H]1N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O6/c1-10-8-11(13(18)21)19(14(22)25-16(2,3)4)9-12(10)20(24)15(23)26-17(5,6)7/h8,11-12,24H,9H2,1-7H3,(H2,18,21)/t11-,12-/m0/s1
InChIKeyBWUULUFDOMUOIJ-RYUDHWBXSA-N
MW371.43 g/mol
LogP2.03
Rot. Bonds2

About tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134352765) has the molecular formula C17H29N3O6 and a molecular weight of 371.43 g/mol. Its IUPAC name is tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID134352765
Molecular FormulaC17H29N3O6
Molecular Weight371.43 g/mol
Exact Mass371.21
IUPAC Nametert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=C[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C[C@@H]1N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O6/c1-10-8-11(13(18)21)19(14(22)25-16(2,3)4)9-12(10)20(24)15(23)26-17(5,6)7/h8,11-12,24H,9H2,1-7H3,(H2,18,21)/t11-,12-/m0/s1
InChIKeyBWUULUFDOMUOIJ-RYUDHWBXSA-N
XLogP2.03
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 134352765) is tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=C[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C[C@@H]1N(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BWUULUFDOMUOIJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H29N3O6/c1-10-8-11(13(18)21)19(14(22)25-16(2,3)4)9-12(10)20(24)15(23)26-17(5,6)7/h8,11-12,24H,9H2,1-7H3,(H2,18,21)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6S)-6-carbamoyl-3-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134352765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).