(3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol

C11H16FN3O — CID 177130198

IUPAC(3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol
SMILESCC(C)c1cnc(N2C[C@H](O)[C@@H](F)C2)nc1
InChIInChI=1S/C11H16FN3O/c1-7(2)8-3-13-11(14-4-8)15-5-9(12)10(16)6-15/h3-4,7,9-10,16H,5-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyOKYLQDZQEKBRQP-UWVGGRQHSA-N
MW225.27 g/mol
LogP1.12
Rot. Bonds2

About (3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol

(3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol (PubChem CID 177130198) has the molecular formula C11H16FN3O and a molecular weight of 225.27 g/mol. Its IUPAC name is (3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol
PubChem CID177130198
Molecular FormulaC11H16FN3O
Molecular Weight225.27 g/mol
Exact Mass225.13
IUPAC Name(3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol
SMILESCC(C)c1cnc(N2C[C@H](O)[C@@H](F)C2)nc1
InChIInChI=1S/C11H16FN3O/c1-7(2)8-3-13-11(14-4-8)15-5-9(12)10(16)6-15/h3-4,7,9-10,16H,5-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyOKYLQDZQEKBRQP-UWVGGRQHSA-N
XLogP1.12
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-Ethylpyrimidin-2-YL)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 72924435
[1-[(2-Propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 110226036
1-[(2-Amino-5-ethylpyrimidin-4-YL)amino]-3-(dimethylamino)propan-2-OL
CID 72854104
1-{[2-(Dimethylamino)pyrimidin-5-YL]methyl}-3-(hydroxymethyl)pyrrolidin-3-OL
CID 77089256
(2S)-1-(dimethylamino)-3-[4-(5-propan-2-ylpyrimidin-2-yl)piperazin-1-yl]propan-2-ol
CID 129619377
3-[(5-Isopropylpyrimidin-2-yl)(methyl)amino]-2,2-dimethylpropan-1-ol
CID 131952088
(3S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-methylpyrimidin-4-yl]pyrrolidin-3-ol
CID 133344810
[(3R,4R)-1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 164631579
(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-ol
CID 57708368
1-(5-Ethylpyrimidin-2-yl)-3-fluoropiperidin-4-ol
CID 68985286
cis-1-(5-Ethylpyrimidin-2-yl)-3-fluoropiperidin-4-ol
CID 68985294
(2R,3S)-4-[ethyl-(5-ethylpyrimidin-2-yl)amino]-3-fluorobutan-2-ol
CID 70141586

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol (CID 177130198) is (3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol is CC(C)c1cnc(N2C[C@H](O)[C@@H](F)C2)nc1.
What is the InChIKey of (3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol?
The InChIKey is OKYLQDZQEKBRQP-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H16FN3O/c1-7(2)8-3-13-11(14-4-8)15-5-9(12)10(16)6-15/h3-4,7,9-10,16H,5-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol?
(3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol has a molecular weight of 225.27 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-fluoro-1-(5-propan-2-ylpyrimidin-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 177130198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).