cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H21NO5 — CID 114091969

IUPACcis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCN(CC(=O)OC)C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H21NO5/c1-5-6-14(7-8(15)19-4)11(16)9-10(12(17)18)13(9,2)3/h9-10H,5-7H2,1-4H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyGRKIAHYQUKFXHL-ZJUUUORDSA-N
MW271.31 g/mol
LogP0.75
Rot. Bonds6

About cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114091969) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114091969
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namecis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCN(CC(=O)OC)C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H21NO5/c1-5-6-14(7-8(15)19-4)11(16)9-10(12(17)18)13(9,2)3/h9-10H,5-7H2,1-4H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyGRKIAHYQUKFXHL-ZJUUUORDSA-N
XLogP0.75
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114091969) is cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCCN(CC(=O)OC)C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GRKIAHYQUKFXHL-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO5/c1-5-6-14(7-8(15)19-4)11(16)9-10(12(17)18)13(9,2)3/h9-10H,5-7H2,1-4H3,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 0.75, 6 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-methoxy-2-oxoethyl)-propylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114091969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).