1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol

C16H19NO3 — CID 102400447

IUPAC1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol
SMILES[2H]C(C)CC(O)(Cc1ccc2c(c1)OCO2)n1cccc1
InChIInChI=1S/C16H19NO3/c1-2-7-16(18,17-8-3-4-9-17)11-13-5-6-14-15(10-13)20-12-19-14/h3-6,8-10,18H,2,7,11-12H2,1H3/i2D
InChIKeyDCVXVQKUPYDWFU-VMNATFBRSA-N
MW274.34 g/mol
LogP2.90
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol

1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol (PubChem CID 102400447) has the molecular formula C16H19NO3 and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol
PubChem CID102400447
Molecular FormulaC16H19NO3
Molecular Weight274.34 g/mol
Exact Mass274.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol
SMILES[2H]C(C)CC(O)(Cc1ccc2c(c1)OCO2)n1cccc1
InChIInChI=1S/C16H19NO3/c1-2-7-16(18,17-8-3-4-9-17)11-13-5-6-14-15(10-13)20-12-19-14/h3-6,8-10,18H,2,7,11-12H2,1H3/i2D
InChIKeyDCVXVQKUPYDWFU-VMNATFBRSA-N
XLogP2.90
TPSA43.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
1-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-2-ol
CID 82127616
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
2-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 130017651
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine
CID 113471614
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
1-[4-[2-(1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801526
1-(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-2-amine
CID 82127786
(2R)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 6922991
(2S)-2-azaniumyl-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 7784508

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol (CID 102400447) is 1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol is [2H]C(C)CC(O)(Cc1ccc2c(c1)OCO2)n1cccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol?
The InChIKey is DCVXVQKUPYDWFU-VMNATFBRSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-7-16(18,17-8-3-4-9-17)11-13-5-6-14-15(10-13)20-12-19-14/h3-6,8-10,18H,2,7,11-12H2,1H3/i2D.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol?
1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol has a molecular weight of 274.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-deuterio-2-pyrrol-1-ylpentan-2-ol is sourced from PubChem (CID 102400447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).