(2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H22N2O5 — CID 94448404

IUPAC(2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@H]1C(=O)NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C17H22N2O5/c1-11-14(24-13-5-3-2-4-12(13)23-11)15(20)19-10-17(16(18)21)6-8-22-9-7-17/h2-5,11,14H,6-10H2,1H3,(H2,18,21)(H,19,20)/t11-,14-/m1/s1
InChIKeyAWTMPXSWFDZVEA-BXUZGUMPSA-N
MW334.37 g/mol
LogP0.61
Rot. Bonds4

About (2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94448404) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94448404
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@H]1C(=O)NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C17H22N2O5/c1-11-14(24-13-5-3-2-4-12(13)23-11)15(20)19-10-17(16(18)21)6-8-22-9-7-17/h2-5,11,14H,6-10H2,1H3,(H2,18,21)(H,19,20)/t11-,14-/m1/s1
InChIKeyAWTMPXSWFDZVEA-BXUZGUMPSA-N
XLogP0.61
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94448404) is (2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCC1(C(N)=O)CCOCC1.
What is the InChIKey of (2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AWTMPXSWFDZVEA-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11-14(24-13-5-3-2-4-12(13)23-11)15(20)19-10-17(16(18)21)6-8-22-9-7-17/h2-5,11,14H,6-10H2,1H3,(H2,18,21)(H,19,20)/t11-,14-/m1/s1.
What are the key properties of (2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 334.37 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94448404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).