1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione

C16H23N3O5 — CID 25223857

IUPAC1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CCCC1)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H23N3O5/c1-16(2)23-12-10(9-18-6-3-4-7-18)22-14(13(12)24-16)19-8-5-11(20)17-15(19)21/h5,8,10,12-14H,3-4,6-7,9H2,1-2H3,(H,17,20,21)/t10-,12-,13-,14-/m1/s1
InChIKeyHNOHFCVAVBNGSR-FMKGYKFTSA-N
MW337.38 g/mol
LogP0.05
Rot. Bonds3

About 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione (PubChem CID 25223857) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
PubChem CID25223857
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CCCC1)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H23N3O5/c1-16(2)23-12-10(9-18-6-3-4-7-18)22-14(13(12)24-16)19-8-5-11(20)17-15(19)21/h5,8,10,12-14H,3-4,6-7,9H2,1-2H3,(H,17,20,21)/t10-,12-,13-,14-/m1/s1
InChIKeyHNOHFCVAVBNGSR-FMKGYKFTSA-N
XLogP0.05
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 15693553
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(4R,6R)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 173482334
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 14562047
[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl carbamate
CID 5271662
[(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate
CID 129447984
2-[[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]ethanolate
CID 59545000
1-[(3aR,4R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
CID 126723773
1-[(3aR,4R,6R,6aR)-6-(azidooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 91885347
1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione
CID 71171817
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-ethyloxane-4-carboxylate
CID 167251869
1-[(3aR,4R,6R,6aR)-3a-deuterio-4-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 15375904

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione (CID 25223857) is 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CCCC1)O[C@H]2n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
The InChIKey is HNOHFCVAVBNGSR-FMKGYKFTSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-16(2)23-12-10(9-18-6-3-4-7-18)22-14(13(12)24-16)19-8-5-11(20)17-15(19)21/h5,8,10,12-14H,3-4,6-7,9H2,1-2H3,(H,17,20,21)/t10-,12-,13-,14-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione has a molecular weight of 337.38 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 25223857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).