[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone

C19H27N3O2 — CID 110108383

IUPAC[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESCN1CCN([C@@H]2CN(C(=O)C3(c4ccccc4)CC3)C[C@H]2O)CC1
InChIInChI=1S/C19H27N3O2/c1-20-9-11-21(12-10-20)16-13-22(14-17(16)23)18(24)19(7-8-19)15-5-3-2-4-6-15/h2-6,16-17,23H,7-14H2,1H3/t16-,17-/m1/s1
InChIKeyBYWCLEWHYPQUMF-IAGOWNOFSA-N
MW329.44 g/mol
LogP0.54
Rot. Bonds3

About [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone

[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 110108383) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
PubChem CID110108383
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
SMILESCN1CCN([C@@H]2CN(C(=O)C3(c4ccccc4)CC3)C[C@H]2O)CC1
InChIInChI=1S/C19H27N3O2/c1-20-9-11-21(12-10-20)16-13-22(14-17(16)23)18(24)19(7-8-19)15-5-3-2-4-6-15/h2-6,16-17,23H,7-14H2,1H3/t16-,17-/m1/s1
InChIKeyBYWCLEWHYPQUMF-IAGOWNOFSA-N
XLogP0.54
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 66262419
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone
CID 107220719
N-[2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 118788245
(1-methyl-4-phenylpiperidin-4-yl)-piperazin-1-ylmethanone
CID 59716936
[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 91781820
[(3aS,9aR,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(1-phenylcyclopropyl)methanone
CID 98799325
(3-chloropyrrolidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 63394917
ethane;(4-methylpiperidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 144893493
[(3R)-3-methylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 81426595
(1-benzyl-4-phenylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 59395182
[1-(4-chlorophenyl)cyclohexyl]-[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methanone
CID 110149106
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 135088921

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone (CID 110108383) is [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone is CN1CCN([C@@H]2CN(C(=O)C3(c4ccccc4)CC3)C[C@H]2O)CC1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is BYWCLEWHYPQUMF-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-20-9-11-21(12-10-20)16-13-22(14-17(16)23)18(24)19(7-8-19)15-5-3-2-4-6-15/h2-6,16-17,23H,7-14H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone?
[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 329.44 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 110108383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).