[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone

C18H21N3O3 — CID 50963617

IUPAC[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
SMILESCC(C)O[C@H]1CN(C(=O)c2cnc(-c3ccccc3)nc2)C[C@@H]1O
InChIInChI=1S/C18H21N3O3/c1-12(2)24-16-11-21(10-15(16)22)18(23)14-8-19-17(20-9-14)13-6-4-3-5-7-13/h3-9,12,15-16,22H,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyCTVATRLIXYBPDW-HOTGVXAUSA-N
MW327.38 g/mol
LogP1.75
Rot. Bonds4

About [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone

[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone (PubChem CID 50963617) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
PubChem CID50963617
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
SMILESCC(C)O[C@H]1CN(C(=O)c2cnc(-c3ccccc3)nc2)C[C@@H]1O
InChIInChI=1S/C18H21N3O3/c1-12(2)24-16-11-21(10-15(16)22)18(23)14-8-19-17(20-9-14)13-6-4-3-5-7-13/h3-9,12,15-16,22H,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyCTVATRLIXYBPDW-HOTGVXAUSA-N
XLogP1.75
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 97083074
5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one
CID 133112085
(2-phenylpyrimidin-5-yl)-piperidin-1-ylmethanone
CID 2229074
[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 72923369
[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 110145191
3-hydroxy-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 156608806
1-ethyl-3-[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-6-methylpyridin-2-one
CID 119061996
3-(1-hydroxyethyl)-N-(2-phenylpyrimidin-5-yl)pyrrolidine-1-carboxamide
CID 136521775
3-[(3R)-1-(2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124702008
(3S,4S)-3-hydroxy-4-propan-2-yloxy-N-(2-pyridin-3-yloxyphenyl)pyrrolidine-1-carboxamide
CID 72857558
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 79410382
(3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-(2-phenylpyrimidin-5-yl)methanone
CID 154778886

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone (CID 50963617) is [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone is CC(C)O[C@H]1CN(C(=O)c2cnc(-c3ccccc3)nc2)C[C@@H]1O.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone?
The InChIKey is CTVATRLIXYBPDW-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(2)24-16-11-21(10-15(16)22)18(23)14-8-19-17(20-9-14)13-6-4-3-5-7-13/h3-9,12,15-16,22H,10-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone?
[(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone has a molecular weight of 327.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-propan-2-yloxypyrrolidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone is sourced from PubChem (CID 50963617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).