tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H25NO4 — CID 12000519

IUPACtert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=C[C@H](C[C@@H]2C=CCCN2C(=O)OC(C)(C)C)OC(=O)C1
InChIInChI=1S/C17H25NO4/c1-12-9-14(21-15(19)10-12)11-13-7-5-6-8-18(13)16(20)22-17(2,3)4/h5,7,9,13-14H,6,8,10-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyQDOHULSMNRPHQR-UONOGXRCSA-N
MW307.39 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 12000519) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID12000519
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=C[C@H](C[C@@H]2C=CCCN2C(=O)OC(C)(C)C)OC(=O)C1
InChIInChI=1S/C17H25NO4/c1-12-9-14(21-15(19)10-12)11-13-7-5-6-8-18(13)16(20)22-17(2,3)4/h5,7,9,13-14H,6,8,10-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyQDOHULSMNRPHQR-UONOGXRCSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-allyl 4-tert-butyl (2R)-2-methyl-3,6-dihydro-1,4(2H)-pyridinedicarboxylate
CID 10902032
[(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate
CID 21027492
(1S-cis)-4-(di-tert-butoxycarbonylamino)cyclopent-2-enyl acetate
CID 69546006
1-O-tert-butyl 5-O-ethyl 4-prop-2-enyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 121479189
tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate
CID 144515499
tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane
CID 144515505
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 10912965
[(1S,4R)-4-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] 3-methylbut-3-enoate
CID 12000474

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 12000519) is tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=C[C@H](C[C@@H]2C=CCCN2C(=O)OC(C)(C)C)OC(=O)C1.
What is the InChIKey of tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QDOHULSMNRPHQR-UONOGXRCSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12-9-14(21-15(19)10-12)11-13-7-5-6-8-18(13)16(20)22-17(2,3)4/h5,7,9,13-14H,6,8,10-11H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 12000519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).