N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide

C14H17NO5 — CID 97039811

IUPACN-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@H]1C[C@H](CO)[C@H](O)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO5/c16-6-9-3-10(5-11(9)17)15-14(18)8-1-2-12-13(4-8)20-7-19-12/h1-2,4,9-11,16-17H,3,5-7H2,(H,15,18)/t9-,10+,11-/m1/s1
InChIKeyUHZPLLVMYAHOSL-OUAUKWLOSA-N
MW279.29 g/mol
LogP0.28
Rot. Bonds3

About N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide

N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 97039811) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide
PubChem CID97039811
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC NameN-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@H]1C[C@H](CO)[C@H](O)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17NO5/c16-6-9-3-10(5-11(9)17)15-14(18)8-1-2-12-13(4-8)20-7-19-12/h1-2,4,9-11,16-17H,3,5-7H2,(H,15,18)/t9-,10+,11-/m1/s1
InChIKeyUHZPLLVMYAHOSL-OUAUKWLOSA-N
XLogP0.28
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 61238980
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-1,3-benzodioxole-5-carboxamide
CID 154567269
N-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-indole-5-carboxamide
CID 98783804
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
N-(4-aminocyclohexyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 71643856
N-[(1R,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-4-pyrrol-1-ylbenzamide
CID 97039686
N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-1,3-benzodioxole-5-carboxamide
CID 4093721
N-(5-oxopyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 56765647
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 110202444
N-[(3S,4R)-4-(hydroxymethyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 110202522
N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544
cis-(1R,3S)-3-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678706

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide (CID 97039811) is N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@H]1C[C@H](CO)[C@H](O)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UHZPLLVMYAHOSL-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H17NO5/c16-6-9-3-10(5-11(9)17)15-14(18)8-1-2-12-13(4-8)20-7-19-12/h1-2,4,9-11,16-17H,3,5-7H2,(H,15,18)/t9-,10+,11-/m1/s1.
What are the key properties of N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide?
N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 279.29 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 97039811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).