(3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C19H27N5O4 — CID 167953082

IUPAC(3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCC(=O)N1C[C@@H]2OC(=O)N(C3CCN(c4ccnc(COC)n4)CC3)[C@@H]2C1
InChIInChI=1S/C19H27N5O4/c1-3-18(25)23-10-14-15(11-23)28-19(26)24(14)13-5-8-22(9-6-13)17-4-7-20-16(21-17)12-27-2/h4,7,13-15H,3,5-6,8-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyXHGFUOSSBHYCGY-CABCVRRESA-N
MW389.46 g/mol
LogP1.03
Rot. Bonds5

About (3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 167953082) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is (3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID167953082
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Name(3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCC(=O)N1C[C@@H]2OC(=O)N(C3CCN(c4ccnc(COC)n4)CC3)[C@@H]2C1
InChIInChI=1S/C19H27N5O4/c1-3-18(25)23-10-14-15(11-23)28-19(26)24(14)13-5-8-22(9-6-13)17-4-7-20-16(21-17)12-27-2/h4,7,13-15H,3,5-6,8-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyXHGFUOSSBHYCGY-CABCVRRESA-N
XLogP1.03
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aS)-3-[1-[(3-methyl-1,2-thiazol-5-yl)methyl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 167829296
2-(methoxymethyl)-4-[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]pyrimidine
CID 126947485
2-(methoxymethyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrimidine
CID 10869888
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one
CID 66903973
4-[2-(methoxymethyl)pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
CID 138023007
[1-[3-[1-[2-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] ethyl carbonate
CID 70061858
2-[1-[3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl]acetic acid
CID 142638200
2-[ethyl(methyl)amino]-N-[[4-[2-(methoxymethyl)pyrimidin-4-yl]-2-methylmorpholin-2-yl]methyl]acetamide
CID 167857909
[4-(4-methoxypiperidin-1-yl)pyrimidin-2-yl]methanamine
CID 121204980
[1-[2-oxo-3-[1-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidin-4-yl] hydrogen carbonate
CID 57266976
1-[3-[1-[2-(cyclohexylamino)pyrimidin-4-yl]piperidin-4-yl]-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-7-yl]piperidine-4-carboxylic acid
CID 70062395
4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-(methoxymethyl)pyrimidine
CID 136568988

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 167953082) is (3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is CCC(=O)N1C[C@@H]2OC(=O)N(C3CCN(c4ccnc(COC)n4)CC3)[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is XHGFUOSSBHYCGY-CABCVRRESA-N. The full InChI is InChI=1S/C19H27N5O4/c1-3-18(25)23-10-14-15(11-23)28-19(26)24(14)13-5-8-22(9-6-13)17-4-7-20-16(21-17)12-27-2/h4,7,13-15H,3,5-6,8-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 389.46 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-[1-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 167953082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).