tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate

C25H37NO6 — CID 15409038

IUPACtert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N1C[C@@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C25H37NO6/c1-16(2)13-18(23(28)32-24(3,4)5)26-14-19(29-15-17-11-9-8-10-12-17)20-21(22(26)27)31-25(6,7)30-20/h8-12,16,18-21H,13-15H2,1-7H3/t18-,19+,20+,21+/m0/s1
InChIKeyYGDMJQMEFDWEDQ-DOIPELPJSA-N
MW447.57 g/mol
LogP3.69
Rot. Bonds7

About tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate

tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate (PubChem CID 15409038) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate
PubChem CID15409038
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Nametert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N1C[C@@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C25H37NO6/c1-16(2)13-18(23(28)32-24(3,4)5)26-14-19(29-15-17-11-9-8-10-12-17)20-21(22(26)27)31-25(6,7)30-20/h8-12,16,18-21H,13-15H2,1-7H3/t18-,19+,20+,21+/m0/s1
InChIKeyYGDMJQMEFDWEDQ-DOIPELPJSA-N
XLogP3.69
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4Z,6R,7S,11S,12Z,14S,15R,19R)-7,15-dimethoxy-6,14-dimethyl-11-phenylmethoxy-9,17-dioxa-1-azabicyclo[17.3.0]docosa-4,12-diene-2,10,18-trione
CID 16758280
(3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one
CID 11177207
5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 11450919
methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11812484
methyl (1S,2S,4R,8R,9R)-7-oxo-4-phenylmethoxy-10,11-dioxa-6-azatricyclo[6.2.1.02,6]undecane-9-carboxylate
CID 101773083
methyl (1R,2S,4R,8S,9S)-7-oxo-4-phenylmethoxy-10,11-dioxa-6-azatricyclo[6.2.1.02,6]undecane-9-carboxylate
CID 101773085
benzyl (3aS,6R)-6-formyl-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134969583
(7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione
CID 146164453
[(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 14887492
Pithohirolide
CID 170989290
alpha-(1-Methylethyl)-beta, ethyl ester
CID 317802
(6R,7S,11S,14S,15R,19S)-7,15-dimethoxy-6,14-dimethyl-11-phenylmethoxy-9,17-dioxa-1-azabicyclo[17.3.0]docosa-4,12-diene-2,10,18-trione
CID 6636465

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate (CID 15409038) is tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate is CC(C)C[C@@H](C(=O)OC(C)(C)C)N1C[C@@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2C1=O.
What is the InChIKey of tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate?
The InChIKey is YGDMJQMEFDWEDQ-DOIPELPJSA-N. The full InChI is InChI=1S/C25H37NO6/c1-16(2)13-18(23(28)32-24(3,4)5)26-14-19(29-15-17-11-9-8-10-12-17)20-21(22(26)27)31-25(6,7)30-20/h8-12,16,18-21H,13-15H2,1-7H3/t18-,19+,20+,21+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate?
tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate has a molecular weight of 447.57 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3aR,7R,7aR)-2,2-dimethyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-4-methylpentanoate is sourced from PubChem (CID 15409038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).