1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid

C11H20N2O4 — CID 82943619

IUPAC1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid
SMILESCCCOCCCNC(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C11H20N2O4/c1-2-7-17-8-3-6-12-10(16)13-11(4-5-11)9(14)15/h2-8H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyDJQXMLRHLGFRDK-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.72
Rot. Bonds8

About 1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid

1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid (PubChem CID 82943619) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid
PubChem CID82943619
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid
SMILESCCCOCCCNC(=O)NC1(C(=O)O)CC1
InChIInChI=1S/C11H20N2O4/c1-2-7-17-8-3-6-12-10(16)13-11(4-5-11)9(14)15/h2-8H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyDJQXMLRHLGFRDK-UHFFFAOYSA-N
XLogP0.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
CID 82943940
1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 61190263
1-(hexylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 29006531
1-(hexylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 29006529
1-(5-methoxypentylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 114131676
(2R)-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943097
2-[[2-(3-propoxypropylcarbamoylamino)acetyl]amino]acetic acid
CID 82943515
1-ethyl-3-[3-[3-(methylamino)propoxy]propyl]urea
CID 22381303
2-hydroxy-3-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943732
1-[3-(diethylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61191866
1-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 106239374
3-methyl-1-(3-propoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 82944645

Frequently Asked Questions

What is the IUPAC name of 1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid (CID 82943619) is 1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid is CCCOCCCNC(=O)NC1(C(=O)O)CC1.
What is the InChIKey of 1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid?
The InChIKey is DJQXMLRHLGFRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-2-7-17-8-3-6-12-10(16)13-11(4-5-11)9(14)15/h2-8H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid?
1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 82943619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).