1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one

C18H21N3O2 — CID 131688189

IUPAC1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESO=C(CCc1cncnc1)N1CC[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H21N3O2/c22-17-8-9-21(16(17)10-14-4-2-1-3-5-14)18(23)7-6-15-11-19-13-20-12-15/h1-5,11-13,16-17,22H,6-10H2/t16-,17-/m0/s1
InChIKeyDVOGPZVUDXENCS-IRXDYDNUSA-N
MW311.38 g/mol
LogP1.61
Rot. Bonds5

About 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one

1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one (PubChem CID 131688189) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one
PubChem CID131688189
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one
SMILESO=C(CCc1cncnc1)N1CC[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H21N3O2/c22-17-8-9-21(16(17)10-14-4-2-1-3-5-14)18(23)7-6-15-11-19-13-20-12-15/h1-5,11-13,16-17,22H,6-10H2/t16-,17-/m0/s1
InChIKeyDVOGPZVUDXENCS-IRXDYDNUSA-N
XLogP1.61
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 97470514
1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 124821384
1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 97470784
2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155831230
cyclopropyl-[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470356
[(2R,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 124835252
(2R,4S)-4-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 50975830
3-phenyl-1-(2-phenylazetidin-1-yl)propan-1-one
CID 47034527
[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 97470540
4-methyl-1-(3-pyridin-3-ylpropanoyl)piperidine-2-carboxylic acid
CID 114421990
[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone
CID 131688216
1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 155875837

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one?
The IUPAC name of 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one (CID 131688189) is 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one is O=C(CCc1cncnc1)N1CC[C@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one?
The InChIKey is DVOGPZVUDXENCS-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-17-8-9-21(16(17)10-14-4-2-1-3-5-14)18(23)7-6-15-11-19-13-20-12-15/h1-5,11-13,16-17,22H,6-10H2/t16-,17-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one?
1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one has a molecular weight of 311.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-3-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 131688189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).