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

C20H29NO5 — CID 134836788

IUPACtert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCO[C@@H]1C=CCN(C(=O)OC(C)(C)C)[C@@H]1COCc1ccccc1
InChIInChI=1S/C20H29NO5/c1-20(2,3)26-19(22)21-12-8-11-18(25-15-23-4)17(21)14-24-13-16-9-6-5-7-10-16/h5-11,17-18H,12-15H2,1-4H3/t17-,18-/m1/s1
InChIKeyAOCVJHFWQXTMSC-QZTJIDSGSA-N
MW363.45 g/mol
LogP3.37
Rot. Bonds7

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

tert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134836788) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID134836788
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Nametert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCO[C@@H]1C=CCN(C(=O)OC(C)(C)C)[C@@H]1COCc1ccccc1
InChIInChI=1S/C20H29NO5/c1-20(2,3)26-19(22)21-12-8-11-18(25-15-23-4)17(21)14-24-13-16-9-6-5-7-10-16/h5-11,17-18H,12-15H2,1-4H3/t17-,18-/m1/s1
InChIKeyAOCVJHFWQXTMSC-QZTJIDSGSA-N
XLogP3.37
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 11694980
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CID 1101146
N-(tert-Butoxycarbonyl)-4-(trifluoromethyl)-3,4-didehydro-L-proline benzyl ester
CID 11143199
(2,2-Dimethoxyethyl)methylcarbamic acid benzyl ester
CID 58058121
Benzyl 5-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 118388619
[3-(dimethylamino)-4-phenylmethoxybutyl] N,N-dimethylcarbamate
CID 122189556
1-phenylethyl N,N-di(propan-2-yl)carbamate
CID 14784038
Benzyl 3-(hydroxymethyl)morpholine-4-carboxylate
CID 108485244
Benzyl 1,4,7-trioxa-10-azacyclododecane-10-carboxylate
CID 3090877
benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 5074529
tert-butyl N-methyl-N-[(2R,3R)-2-phenyloxetan-3-yl]carbamate
CID 10682971
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate
CID 14266444

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 134836788) is tert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COCO[C@@H]1C=CCN(C(=O)OC(C)(C)C)[C@@H]1COCc1ccccc1.
What is the InChIKey of tert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is AOCVJHFWQXTMSC-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H29NO5/c1-20(2,3)26-19(22)21-12-8-11-18(25-15-23-4)17(21)14-24-13-16-9-6-5-7-10-16/h5-11,17-18H,12-15H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 363.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-(methoxymethoxy)-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134836788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).