(1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol

C20H27N3O4 — CID 99780536

IUPAC(1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc([C@H](O)C[C@@H]2CCCN2CCCOc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C20H27N3O4/c1-22-13-15(12-21-22)18(24)10-16-4-2-7-23(16)8-3-9-25-17-5-6-19-20(11-17)27-14-26-19/h5-6,11-13,16,18,24H,2-4,7-10,14H2,1H3/t16-,18+/m0/s1
InChIKeyWBAZDTMGZCQTLE-FUHWJXTLSA-N
MW373.45 g/mol
LogP2.51
Rot. Bonds8

About (1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol

(1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol (PubChem CID 99780536) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol
PubChem CID99780536
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol
SMILESCn1cc([C@H](O)C[C@@H]2CCCN2CCCOc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C20H27N3O4/c1-22-13-15(12-21-22)18(24)10-16-4-2-7-23(16)8-3-9-25-17-5-6-19-20(11-17)27-14-26-19/h5-6,11-13,16,18,24H,2-4,7-10,14H2,1H3/t16-,18+/m0/s1
InChIKeyWBAZDTMGZCQTLE-FUHWJXTLSA-N
XLogP2.51
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]-2-ethylpiperidine
CID 52771462
(1S)-1-(1-methylpyrazol-4-yl)-2-[(2R)-1-[(5-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]ethanol
CID 124734701
(1S)-2-[(2S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol
CID 124735348
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
CID 42223925
2-[1-(3-methoxypropyl)pyrrolidin-2-yl]-1-phenylethanol
CID 111490186
1-(1-methylpyrazol-4-yl)-2-[1-(piperidin-3-ylmethyl)pyrrolidin-2-yl]ethanol
CID 120855183
4-[2-hydroxy-3-[2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-1-yl]propoxy]-3,5-dimethylbenzonitrile
CID 166310151
(1S)-2-[(2R)-1-(furan-2-ylsulfonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol
CID 124728531
1-[3-(1,3-benzodioxol-5-yloxy)propylsulfonyl]-3-methylpiperidine
CID 16884211
2-cyclohexyl-1-(1-methylpyrazol-4-yl)ethanol
CID 61088408
2-[4-[3-(1,3-benzodioxol-5-yloxy)propyl]piperazin-1-yl]pyrimidine
CID 13309342
[1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol
CID 116637387

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol?
The IUPAC name of (1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol (CID 99780536) is (1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol.
What is the SMILES notation for (1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol?
The canonical SMILES for (1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol is Cn1cc([C@H](O)C[C@@H]2CCCN2CCCOc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of (1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol?
The InChIKey is WBAZDTMGZCQTLE-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-22-13-15(12-21-22)18(24)10-16-4-2-7-23(16)8-3-9-25-17-5-6-19-20(11-17)27-14-26-19/h5-6,11-13,16,18,24H,2-4,7-10,14H2,1H3/t16-,18+/m0/s1.
What are the key properties of (1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol?
(1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol has a molecular weight of 373.45 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(2S)-1-[3-(1,3-benzodioxol-5-yloxy)propyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanol is sourced from PubChem (CID 99780536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).