cis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C13H21NO4 — CID 114093097

IUPACcis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESC=C(C)COCCNC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H21NO4/c1-8(2)7-18-6-5-14-11(15)9-10(12(16)17)13(9,3)4/h9-10H,1,5-7H2,2-4H3,(H,14,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyJRFVOINREOMSOV-ZJUUUORDSA-N
MW255.31 g/mol
LogP1.05
Rot. Bonds7

About cis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 114093097) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID114093097
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESC=C(C)COCCNC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H21NO4/c1-8(2)7-18-6-5-14-11(15)9-10(12(16)17)13(9,3)4/h9-10H,1,5-7H2,2-4H3,(H,14,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyJRFVOINREOMSOV-ZJUUUORDSA-N
XLogP1.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxypropylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834806
3-(3-aminopropylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836170
3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114465427
N-[2-(2-methylprop-2-enoxy)ethyl]-1,3-dioxane-2-carboxamide
CID 102849858
3-[2-(methanesulfonamido)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836137
N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 115700214
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 114467833
N-[2-(2-methylprop-2-enoxy)ethyl]but-2-ynamide
CID 107989485
1-amino-N-[2-(2-methylprop-2-enoxy)ethyl]cyclobutane-1-carboxamide
CID 114467928
2,2-dimethyl-3-[2-(methylsulfamoyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 106334718
3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 106208698
1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid
CID 114469392

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 114093097) is cis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid is C=C(C)COCCNC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is JRFVOINREOMSOV-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8(2)7-18-6-5-14-11(15)9-10(12(16)17)13(9,3)4/h9-10H,1,5-7H2,2-4H3,(H,14,15)(H,16,17)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 114093097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).