tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C20H27NO5 — CID 25178003

IUPACtert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)O[C@@H]1C=C(COCc2ccccc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H27NO5/c1-15(22)25-18-10-17(14-24-13-16-8-6-5-7-9-16)11-21(12-18)19(23)26-20(2,3)4/h5-10,18H,11-14H2,1-4H3/t18-/m1/s1
InChIKeyCFADETHDTLOHKX-GOSISDBHSA-N
MW361.44 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 25178003) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID25178003
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nametert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)O[C@@H]1C=C(COCc2ccccc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H27NO5/c1-15(22)25-18-10-17(14-24-13-16-8-6-5-7-9-16)11-21(12-18)19(23)26-20(2,3)4/h5-10,18H,11-14H2,1-4H3/t18-/m1/s1
InChIKeyCFADETHDTLOHKX-GOSISDBHSA-N
XLogP3.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 25178003) is tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(=O)O[C@@H]1C=C(COCc2ccccc2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CFADETHDTLOHKX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27NO5/c1-15(22)25-18-10-17(14-24-13-16-8-6-5-7-9-16)11-21(12-18)19(23)26-20(2,3)4/h5-10,18H,11-14H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-acetyloxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 25178003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).