(2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol

C21H34N2O2 — CID 97005567

IUPAC(2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OC[C@H](O)CN2CCC[C@H](N3CCCC3)C2)c1C
InChIInChI=1S/C21H34N2O2/c1-16-8-9-17(2)21(18(16)3)25-15-20(24)14-22-10-6-7-19(13-22)23-11-4-5-12-23/h8-9,19-20,24H,4-7,10-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyHVJURTDAYUUKPG-VQTJNVASSA-N
MW346.52 g/mol
LogP2.91
Rot. Bonds6

About (2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol

(2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol (PubChem CID 97005567) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
PubChem CID97005567
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name(2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OC[C@H](O)CN2CCC[C@H](N3CCCC3)C2)c1C
InChIInChI=1S/C21H34N2O2/c1-16-8-9-17(2)21(18(16)3)25-15-20(24)14-22-10-6-7-19(13-22)23-11-4-5-12-23/h8-9,19-20,24H,4-7,10-15H2,1-3H3/t19-,20+/m0/s1
InChIKeyHVJURTDAYUUKPG-VQTJNVASSA-N
XLogP2.91
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(4-cyclopentylpiperazin-1-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110887797
1-(3-methylphenoxy)-3-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898554
1-[3-(azepan-1-yl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 111108788
(2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 124795003
(2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 124738429
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 47015597
1-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 75402215
(3R)-1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-3-ol
CID 100835791
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-phenylmethoxypropan-2-ol
CID 112734049
(2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol
CID 97010622
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(4-methylphenyl)ethanol
CID 63150644
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 97350909

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol (CID 97005567) is (2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OC[C@H](O)CN2CCC[C@H](N3CCCC3)C2)c1C.
What is the InChIKey of (2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The InChIKey is HVJURTDAYUUKPG-VQTJNVASSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-16-8-9-17(2)21(18(16)3)25-15-20(24)14-22-10-6-7-19(13-22)23-11-4-5-12-23/h8-9,19-20,24H,4-7,10-15H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
(2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol has a molecular weight of 346.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 97005567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).