tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C24H37NO7 — CID 135001557

IUPACtert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2CO)COC1(C)C
InChIInChI=1S/C24H37NO7/c1-22(2,3)32-21(27)25-17(15-29-23(25,4)5)19(28-14-16-11-9-8-10-12-16)20-18(13-26)30-24(6,7)31-20/h8-12,17-20,26H,13-15H2,1-7H3/t17-,18+,19+,20-/m1/s1
InChIKeyFVFYXHRQWAUMQR-FUMNGEBKSA-N
MW451.56 g/mol
LogP3.46
Rot. Bonds6

About tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 135001557) has the molecular formula C24H37NO7 and a molecular weight of 451.56 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID135001557
Molecular FormulaC24H37NO7
Molecular Weight451.56 g/mol
Exact Mass451.26
IUPAC Nametert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2CO)COC1(C)C
InChIInChI=1S/C24H37NO7/c1-22(2,3)32-21(27)25-17(15-29-23(25,4)5)19(28-14-16-11-9-8-10-12-16)20-18(13-26)30-24(6,7)31-20/h8-12,17-20,26H,13-15H2,1-7H3/t17-,18+,19+,20-/m1/s1
InChIKeyFVFYXHRQWAUMQR-FUMNGEBKSA-N
XLogP3.46
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

(5R,6S,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172446212
(5R,6R,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172462656
Benzyl ((3aS,4R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)carbamate
CID 12096654
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 5275356
3-[(6S)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 5275357
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propan-1-ol
CID 5275358
3-[(6R)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol
CID 5275359
3-[(6S)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(octadecylamino)propan-1-ol
CID 5275360
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
benzyl N-[[(2S,3R,4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methyl]carbamate
CID 452502
Benzyl 2-(1,2-dihydroxyethyl)pyrrolidine-1-carboxylate
CID 85248335

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 135001557) is tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@H](OCc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2CO)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FVFYXHRQWAUMQR-FUMNGEBKSA-N. The full InChI is InChI=1S/C24H37NO7/c1-22(2,3)32-21(27)25-17(15-29-23(25,4)5)19(28-14-16-11-9-8-10-12-16)20-18(13-26)30-24(6,7)31-20/h8-12,17-20,26H,13-15H2,1-7H3/t17-,18+,19+,20-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 451.56 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135001557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).