tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate

C22H33NO5 — CID 139093876

IUPACtert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate
SMILESC[C@H](c1ccccc1)N1CC[C@H]2OC(C)(C)O[C@H]2[C@@H]1[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO5/c1-14(15-10-8-7-9-11-15)23-13-12-16-19(27-22(5,6)26-16)17(23)18(24)20(25)28-21(2,3)4/h7-11,14,16-19,24H,12-13H2,1-6H3/t14-,16-,17+,18-,19-/m1/s1
InChIKeyNJFFRENPJGHUEL-IQZDNPOKSA-N
MW391.51 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate

tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate (PubChem CID 139093876) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate
PubChem CID139093876
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nametert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate
SMILESC[C@H](c1ccccc1)N1CC[C@H]2OC(C)(C)O[C@H]2[C@@H]1[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO5/c1-14(15-10-8-7-9-11-15)23-13-12-16-19(27-22(5,6)26-16)17(23)18(24)20(25)28-21(2,3)4/h7-11,14,16-19,24H,12-13H2,1-6H3/t14-,16-,17+,18-,19-/m1/s1
InChIKeyNJFFRENPJGHUEL-IQZDNPOKSA-N
XLogP3.04
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate with MolForge

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Related Compounds

(1S,2R,3R,4S,5R,8R,9S,10S,11R,12R,14S)-11-[(3R,4S,6R)-4-[benzyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3,4-dihydroxy-9-[(4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadecan-7-one
CID 44342260
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(3aR,4S,6R,7aS)-1-benzyl-6-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 70694025
tert-butyl (3S,4R,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
CID 10573788
tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate
CID 53305688
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172507
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoate
CID 60172508
tert-butyl (3S,4S,5R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4,5-dihydroxyhexanoate
CID 73293153
2-Benzyl-3-(5-hydroxy-2-methyl[1,3]dioxan-4-yl)-5-(1-hydroxy-2-methylpropyl)isoxazolidine-5-carboxylic acid methyl ester
CID 73802162
methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate
CID 135013428
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]butanoate
CID 135013512
tert-butyl 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973078
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate?
The IUPAC name of tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate (CID 139093876) is tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate?
The canonical SMILES for tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate is C[C@H](c1ccccc1)N1CC[C@H]2OC(C)(C)O[C@H]2[C@@H]1[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate?
The InChIKey is NJFFRENPJGHUEL-IQZDNPOKSA-N. The full InChI is InChI=1S/C22H33NO5/c1-14(15-10-8-7-9-11-15)23-13-12-16-19(27-22(5,6)26-16)17(23)18(24)20(25)28-21(2,3)4/h7-11,14,16-19,24H,12-13H2,1-6H3/t14-,16-,17+,18-,19-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate?
tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate has a molecular weight of 391.51 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 139093876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).