(3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H25NO3 — CID 18532863

IUPAC(3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@@H]1COc3ccccc3O1)C2
InChIInChI=1S/C19H25NO3/c1-18(2)12-8-9-19(18,3)16(10-12)20-17(21)15-11-22-13-6-4-5-7-14(13)23-15/h4-7,12,15-16H,8-11H2,1-3H3,(H,20,21)/t12-,15-,16-,19-/m0/s1
InChIKeyLWLPORXSTYOEKY-DLLGKBFGSA-N
MW315.41 g/mol
LogP3.16
Rot. Bonds2

About (3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 18532863) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID18532863
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@@H]1COc3ccccc3O1)C2
InChIInChI=1S/C19H25NO3/c1-18(2)12-8-9-19(18,3)16(10-12)20-17(21)15-11-22-13-6-4-5-7-14(13)23-15/h4-7,12,15-16H,8-11H2,1-3H3,(H,20,21)/t12-,15-,16-,19-/m0/s1
InChIKeyLWLPORXSTYOEKY-DLLGKBFGSA-N
XLogP3.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752
cis-(1S,3R)-3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 120676420
3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 66033099
(3S)-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94191023
N-(2-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 106995349
(3S)-N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 99588781
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3,4-dihydro-2H-chromen-4-amine
CID 43223490
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 171677067
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 18532863) is (3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@@H]1COc3ccccc3O1)C2.
What is the InChIKey of (3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LWLPORXSTYOEKY-DLLGKBFGSA-N. The full InChI is InChI=1S/C19H25NO3/c1-18(2)12-8-9-19(18,3)16(10-12)20-17(21)15-11-22-13-6-4-5-7-14(13)23-15/h4-7,12,15-16H,8-11H2,1-3H3,(H,20,21)/t12-,15-,16-,19-/m0/s1.
What are the key properties of (3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 315.41 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 18532863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).