(3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C14H17NO3 — CID 116587227

IUPAC(3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESNC1CCC(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H17NO3/c15-11-3-1-9(7-11)14(16)10-2-4-12-13(8-10)18-6-5-17-12/h2,4,8-9,11H,1,3,5-7,15H2
InChIKeyKPINAVDOENLSLK-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.77
Rot. Bonds2

About (3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

(3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 116587227) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name(3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID116587227
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESNC1CCC(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H17NO3/c15-11-3-1-9(7-11)14(16)10-2-4-12-13(8-10)18-6-5-17-12/h2,4,8-9,11H,1,3,5-7,15H2
InChIKeyKPINAVDOENLSLK-UHFFFAOYSA-N
XLogP1.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 66031472
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone
CID 24688672
(3-aminocyclopentyl)-(4-methylphenyl)methanone
CID 116587095
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 144816963
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclobutane-1-carboxamide
CID 115161388
(2-aminocyclopentyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 116580186
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone
CID 81330292
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
CID 26595670
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylate
CID 123193611

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of (3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 116587227) is (3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for (3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for (3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is NC1CCC(C(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is KPINAVDOENLSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c15-11-3-1-9(7-11)14(16)10-2-4-12-13(8-10)18-6-5-17-12/h2,4,8-9,11H,1,3,5-7,15H2.
What are the key properties of (3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
(3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 247.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 116587227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).