(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide

C16H22N2O4 — CID 41012966

IUPAC(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)C(C)C
InChIInChI=1S/C16H22N2O4/c1-10(2)15(18-11(3)19)16(20)17-8-12-9-21-13-6-4-5-7-14(13)22-12/h4-7,10,12,15H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-,15-/m1/s1
InChIKeyBZOGXUTZGMKMPH-IUODEOHRSA-N
MW306.36 g/mol
LogP1.10
Rot. Bonds5

About (2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide

(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide (PubChem CID 41012966) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
PubChem CID41012966
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)C(C)C
InChIInChI=1S/C16H22N2O4/c1-10(2)15(18-11(3)19)16(20)17-8-12-9-21-13-6-4-5-7-14(13)22-12/h4-7,10,12,15H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-,15-/m1/s1
InChIKeyBZOGXUTZGMKMPH-IUODEOHRSA-N
XLogP1.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 17432926
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010613
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010612
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 100580035
(2S)-2-(4-bromophenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 95245306
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914844
(2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 100577812
(2S)-2-(2,4-dichlorophenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7758495

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide?
The IUPAC name of (2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide (CID 41012966) is (2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide is CC(=O)N[C@@H](C(=O)NC[C@@H]1COc2ccccc2O1)C(C)C.
What is the InChIKey of (2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide?
The InChIKey is BZOGXUTZGMKMPH-IUODEOHRSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-10(2)15(18-11(3)19)16(20)17-8-12-9-21-13-6-4-5-7-14(13)22-12/h4-7,10,12,15H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-,15-/m1/s1.
What are the key properties of (2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide?
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide has a molecular weight of 306.36 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 41012966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).