trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H17NO6 — CID 52905625

IUPACtrans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@H]1[C@H](C(=O)O)C1(C)C)OCO2
InChIInChI=1S/C16H17NO6/c1-7(18)8-4-10-11(23-6-22-10)5-9(8)17-14(19)12-13(15(20)21)16(12,2)3/h4-5,12-13H,6H2,1-3H3,(H,17,19)(H,20,21)/t12-,13-/m1/s1
InChIKeyWHRMSMCHROEEOW-CHWSQXEVSA-N
MW319.31 g/mol
LogP1.91
Rot. Bonds4

About trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 52905625) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID52905625
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Nametrans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@H]1[C@H](C(=O)O)C1(C)C)OCO2
InChIInChI=1S/C16H17NO6/c1-7(18)8-4-10-11(23-6-22-10)5-9(8)17-14(19)12-13(15(20)21)16(12,2)3/h4-5,12-13H,6H2,1-3H3,(H,17,19)(H,20,21)/t12-,13-/m1/s1
InChIKeyWHRMSMCHROEEOW-CHWSQXEVSA-N
XLogP1.91
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-methylcyclopropane-1-carboxamide
CID 47099404
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloropropanamide
CID 40558372
(1S,6R)-6-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7405818
N-(6-acetyl-1,3-benzodioxol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 51262064
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
CID 146349803
N-(6-acetyl-1,3-benzodioxol-5-yl)formamide
CID 12695157
trans-(1R,3R)-3-[(4-acetyl-3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95392124
trans-(1S,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858894
N-(6-acetyl-1,3-benzodioxol-5-yl)-3,5-difluorobenzamide
CID 18076884
cis-(1R,3S)-3-[(3-acetyl-4-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95858896
cis-(1S,3S)-N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 34540537
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 52905625) is trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(=O)c1cc2c(cc1NC(=O)[C@H]1[C@H](C(=O)O)C1(C)C)OCO2.
What is the InChIKey of trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WHRMSMCHROEEOW-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H17NO6/c1-7(18)8-4-10-11(23-6-22-10)5-9(8)17-14(19)12-13(15(20)21)16(12,2)3/h4-5,12-13H,6H2,1-3H3,(H,17,19)(H,20,21)/t12-,13-/m1/s1.
What are the key properties of trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 319.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 52905625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).