cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H20N2O4 — CID 114092315

IUPACcis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOCCN(CCC#N)C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H20N2O4/c1-13(2)9(10(13)12(17)18)11(16)15(6-4-5-14)7-8-19-3/h9-10H,4,6-8H2,1-3H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyGRLXAFAWYLPASB-ZJUUUORDSA-N
MW268.31 g/mol
LogP0.73
Rot. Bonds7

About cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114092315) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114092315
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namecis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOCCN(CCC#N)C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H20N2O4/c1-13(2)9(10(13)12(17)18)11(16)15(6-4-5-14)7-8-19-3/h9-10H,4,6-8H2,1-3H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyGRLXAFAWYLPASB-ZJUUUORDSA-N
XLogP0.73
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 63285915
N-(2-cyanoethyl)-N-(2-methoxyethyl)cycloheptanecarboxamide
CID 55167313
2-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
CID 114511800
N-(2-cyanoethyl)-N-(2-methoxyethyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79884629
2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide
CID 63681268
3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 55220407
2-amino-N-(2-cyanoethyl)-3-methoxy-N-(2-methoxyethyl)propanamide
CID 81088238
N-(2-cyanoethyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 63286424
5-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427191
3-amino-N-(2-cyanoethyl)-2-methoxy-N-(2-methoxyethyl)propanamide
CID 106112850
1-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide
CID 63286552
1-[2-cyanoethyl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 63286611

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114092315) is cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COCCN(CCC#N)C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GRLXAFAWYLPASB-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2)9(10(13)12(17)18)11(16)15(6-4-5-14)7-8-19-3/h9-10H,4,6-8H2,1-3H3,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[2-cyanoethyl(2-methoxyethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114092315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).