trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H19NO5 — CID 124769734

IUPACtrans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H19NO5/c1-16(2)12(13(16)15(19)20)14(18)17-7-9-8-21-10-5-3-4-6-11(10)22-9/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,18)(H,19,20)/t9-,12-,13-/m0/s1
InChIKeyBATUTGLUDJGLDN-XDTLVQLUSA-N
MW305.33 g/mol
LogP1.30
Rot. Bonds4

About trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 124769734) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID124769734
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nametrans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@H]1C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H19NO5/c1-16(2)12(13(16)15(19)20)14(18)17-7-9-8-21-10-5-3-4-6-11(10)22-9/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,18)(H,19,20)/t9-,12-,13-/m0/s1
InChIKeyBATUTGLUDJGLDN-XDTLVQLUSA-N
XLogP1.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(methylamino)oxolane-3-carboxamide
CID 66266825
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-9H-fluorene-9-carboxamide
CID 2457171
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79793283
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 124769734) is trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@H]1C(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is BATUTGLUDJGLDN-XDTLVQLUSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16(2)12(13(16)15(19)20)14(18)17-7-9-8-21-10-5-3-4-6-11(10)22-9/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,18)(H,19,20)/t9-,12-,13-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124769734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).