N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride

C13H17ClN2O4 — CID 120944561

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O4.ClH/c16-10-6-14-4-9(10)5-15-13(17)8-1-2-11-12(3-8)19-7-18-11;/h1-3,9-10,14,16H,4-7H2,(H,15,17);1H
InChIKeyRTQYARSASRHQMR-UHFFFAOYSA-N
MW300.74 g/mol
LogP0.15
Rot. Bonds3

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride (PubChem CID 120944561) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
PubChem CID120944561
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O4.ClH/c16-10-6-14-4-9(10)5-15-13(17)8-1-2-11-12(3-8)19-7-18-11;/h1-3,9-10,14,16H,4-7H2,(H,15,17);1H
InChIKeyRTQYARSASRHQMR-UHFFFAOYSA-N
XLogP0.15
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 120943158
N-[(3-methylpiperidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 114699978
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120944095
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106123022
N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 114317356
4-chloro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-iodobenzamide;hydrochloride
CID 120945283
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]thiophene-2-carboxamide;hydrochloride
CID 120944955
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 120946998
3-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxybenzamide;hydrochloride
CID 120944009
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120943497
2-(dimethylamino)-N-[(4-hydroxypyrrolidin-3-yl)methyl]pyridine-4-carboxamide;dihydrochloride
CID 120945876
4-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)benzamide
CID 120947929

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride (CID 120944561) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride is Cl.O=C(NCC1CNCC1O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
The InChIKey is RTQYARSASRHQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4.ClH/c16-10-6-14-4-9(10)5-15-13(17)8-1-2-11-12(3-8)19-7-18-11;/h1-3,9-10,14,16H,4-7H2,(H,15,17);1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride has a molecular weight of 300.74 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide;hydrochloride is sourced from PubChem (CID 120944561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).