tert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H27NO3 — CID 56958281

IUPACtert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C[C@H](OCc1ccccc1)[C@H]1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO3/c1-5-18(23-15-16-11-7-6-8-12-16)17-13-9-10-14-21(17)19(22)24-20(2,3)4/h5-12,17-18H,1,13-15H2,2-4H3/t17-,18+/m1/s1
InChIKeyXTLONRFCRIYWBL-MSOLQXFVSA-N
MW329.44 g/mol
LogP4.32
Rot. Bonds5

About tert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 56958281) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID56958281
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nametert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C[C@H](OCc1ccccc1)[C@H]1CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO3/c1-5-18(23-15-16-11-7-6-8-12-16)17-13-9-10-14-21(17)19(22)24-20(2,3)4/h5-12,17-18H,1,13-15H2,2-4H3/t17-,18+/m1/s1
InChIKeyXTLONRFCRIYWBL-MSOLQXFVSA-N
XLogP4.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 56958281) is tert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C=C[C@H](OCc1ccccc1)[C@H]1CC=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XTLONRFCRIYWBL-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H27NO3/c1-5-18(23-15-16-11-7-6-8-12-16)17-13-9-10-14-21(17)19(22)24-20(2,3)4/h5-12,17-18H,1,13-15H2,2-4H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1S)-1-phenylmethoxyprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 56958281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).