tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C24H32N4O6 — CID 90158115

IUPACtert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@@H]1c1cnc(N)[nH]c1=O
InChIInChI=1S/C24H32N4O6/c1-23(2,3)34-22(30)28-16(13-31-12-14-9-7-6-8-10-14)18-19(33-24(4,5)32-18)17(28)15-11-26-21(25)27-20(15)29/h6-11,16-19H,12-13H2,1-5H3,(H3,25,26,27,29)/t16-,17+,18-,19+/m1/s1
InChIKeyRXZYMDBIBUEDGL-HCXYKTFWSA-N
MW472.54 g/mol
LogP2.75
Rot. Bonds5

About tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 90158115) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID90158115
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Nametert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@@H]1c1cnc(N)[nH]c1=O
InChIInChI=1S/C24H32N4O6/c1-23(2,3)34-22(30)28-16(13-31-12-14-9-7-6-8-10-14)18-19(33-24(4,5)32-18)17(28)15-11-26-21(25)27-20(15)29/h6-11,16-19H,12-13H2,1-5H3,(H3,25,26,27,29)/t16-,17+,18-,19+/m1/s1
InChIKeyRXZYMDBIBUEDGL-HCXYKTFWSA-N
XLogP2.75
TPSA129.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

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CID 130443413
tert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90176326
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CID 90157517
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CID 56934619
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 90158115) is tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1[C@H](COCc2ccccc2)[C@H]2OC(C)(C)O[C@H]2[C@@H]1c1cnc(N)[nH]c1=O.
What is the InChIKey of tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is RXZYMDBIBUEDGL-HCXYKTFWSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-23(2,3)34-22(30)28-16(13-31-12-14-9-7-6-8-10-14)18-19(33-24(4,5)32-18)17(28)15-11-26-21(25)27-20(15)29/h6-11,16-19H,12-13H2,1-5H3,(H3,25,26,27,29)/t16-,17+,18-,19+/m1/s1.
What are the key properties of tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90158115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).