(3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C16H21FN4O3 — CID 154811834

IUPAC(3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12COCC[C@H]1CN(c1ncc(F)c(N3CCCC3)n1)C2
InChIInChI=1S/C16H21FN4O3/c17-12-7-18-15(19-13(12)20-4-1-2-5-20)21-8-11-3-6-24-10-16(11,9-21)14(22)23/h7,11H,1-6,8-10H2,(H,22,23)/t11-,16+/m0/s1
InChIKeyVTSYXVQZMCCYAB-MEDUHNTESA-N
MW336.37 g/mol
LogP1.14
Rot. Bonds3

About (3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154811834) has the molecular formula C16H21FN4O3 and a molecular weight of 336.37 g/mol. Its IUPAC name is (3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154811834
Molecular FormulaC16H21FN4O3
Molecular Weight336.37 g/mol
Exact Mass336.16
IUPAC Name(3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12COCC[C@H]1CN(c1ncc(F)c(N3CCCC3)n1)C2
InChIInChI=1S/C16H21FN4O3/c17-12-7-18-15(19-13(12)20-4-1-2-5-20)21-8-11-3-6-24-10-16(11,9-21)14(22)23/h7,11H,1-6,8-10H2,(H,22,23)/t11-,16+/m0/s1
InChIKeyVTSYXVQZMCCYAB-MEDUHNTESA-N
XLogP1.14
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023822
(3aR,7aR)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336353
(3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340040
rel-(3aR,7aR)-2-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154811514
rel-(3aR,7aR)-2-(5-fluoro-4-methoxy-2-pyrimidinyl)hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154812290
[(3aS,7aR)-2-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812310
[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824265
(3aR,7aR)-2-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137334921
2-[(2-Methyl-5-pyrimidinyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid formate
CID 145927563
2-[[2-(Dimethylamino)pyrimidin-5-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 145942940
rel-(3aR,7aR)-2-[(2-isopropyl-5-pyrimidinyl)methyl]hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154810437
rel-(3aR,7aR)-2-[4-(dimethylamino)-5-methyl-2-pyrimidinyl]hexahydropyrano[3,4-c]pyrrole-3a(4H)-carboxylic acid
CID 154811393

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154811834) is (3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@]12COCC[C@H]1CN(c1ncc(F)c(N3CCCC3)n1)C2.
What is the InChIKey of (3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is VTSYXVQZMCCYAB-MEDUHNTESA-N. The full InChI is InChI=1S/C16H21FN4O3/c17-12-7-18-15(19-13(12)20-4-1-2-5-20)21-8-11-3-6-24-10-16(11,9-21)14(22)23/h7,11H,1-6,8-10H2,(H,22,23)/t11-,16+/m0/s1.
What are the key properties of (3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154811834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).