(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol

C20H21N3O4 — CID 50975848

IUPAC(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(-c3ccn[nH]3)o2)CC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O4/c24-17-11-23(10-14-2-4-18(27-14)16-5-7-21-22-16)8-6-15(17)13-1-3-19-20(9-13)26-12-25-19/h1-5,7,9,15,17,24H,6,8,10-12H2,(H,21,22)/t15-,17+/m0/s1
InChIKeyNZHCBDHHGMSGCV-DOTOQJQBSA-N
MW367.41 g/mol
LogP2.75
Rot. Bonds4

About (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol

(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol (PubChem CID 50975848) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol
PubChem CID50975848
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(-c3ccn[nH]3)o2)CC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O4/c24-17-11-23(10-14-2-4-18(27-14)16-5-7-21-22-16)8-6-15(17)13-1-3-19-20(9-13)26-12-25-19/h1-5,7,9,15,17,24H,6,8,10-12H2,(H,21,22)/t15-,17+/m0/s1
InChIKeyNZHCBDHHGMSGCV-DOTOQJQBSA-N
XLogP2.75
TPSA83.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol (CID 50975848) is (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol is O[C@@H]1CN(Cc2ccc(-c3ccn[nH]3)o2)CC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol?
The InChIKey is NZHCBDHHGMSGCV-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-17-11-23(10-14-2-4-18(27-14)16-5-7-21-22-16)8-6-15(17)13-1-3-19-20(9-13)26-12-25-19/h1-5,7,9,15,17,24H,6,8,10-12H2,(H,21,22)/t15-,17+/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol?
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol has a molecular weight of 367.41 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 50975848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).