(3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H23NO5 — CID 51895158

IUPAC(3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC[C@H]1COC2(CCCCC2)O1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H23NO5/c20-17(16-12-21-14-6-2-3-7-15(14)23-16)19-10-13-11-22-18(24-13)8-4-1-5-9-18/h2-3,6-7,13,16H,1,4-5,8-12H2,(H,19,20)/t13-,16-/m0/s1
InChIKeyQIEKWAGIAYUVMV-BBRMVZONSA-N
MW333.38 g/mol
LogP2.02
Rot. Bonds3

About (3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51895158) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51895158
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC[C@H]1COC2(CCCCC2)O1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H23NO5/c20-17(16-12-21-14-6-2-3-7-15(14)23-16)19-10-13-11-22-18(24-13)8-4-1-5-9-18/h2-3,6-7,13,16H,1,4-5,8-12H2,(H,19,20)/t13-,16-/m0/s1
InChIKeyQIEKWAGIAYUVMV-BBRMVZONSA-N
XLogP2.02
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[[(2R)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92662175
N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-3-phenylpropanamide
CID 7423508
N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]cyclohexanecarboxamide
CID 51474688
1-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 26009983
N-[[2-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114306810
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]furan-2-carboxamide
CID 41412119
2-(4-chlorophenyl)-N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)acetamide
CID 18583785
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,6-dimethoxybenzamide
CID 41412095
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]prop-2-enamide
CID 51895170
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
4-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)benzamide
CID 18583938
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51895158) is (3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC[C@H]1COC2(CCCCC2)O1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is QIEKWAGIAYUVMV-BBRMVZONSA-N. The full InChI is InChI=1S/C18H23NO5/c20-17(16-12-21-14-6-2-3-7-15(14)23-16)19-10-13-11-22-18(24-13)8-4-1-5-9-18/h2-3,6-7,13,16H,1,4-5,8-12H2,(H,19,20)/t13-,16-/m0/s1.
What are the key properties of (3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 333.38 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51895158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).