1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid

C14H26N2O3 — CID 115451389

IUPAC1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCCCCCCC(C)NC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H26N2O3/c1-3-4-5-6-7-11(2)16-13(19)15-10-14(8-9-14)12(17)18/h11H,3-10H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyQTEOSTRJQRJRLR-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.51
Rot. Bonds9

About 1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid

1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115451389) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115451389
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCCCCCCC(C)NC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H26N2O3/c1-3-4-5-6-7-11(2)16-13(19)15-10-14(8-9-14)12(17)18/h11H,3-10H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyQTEOSTRJQRJRLR-UHFFFAOYSA-N
XLogP2.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(hexan-2-ylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309355
1-[(butan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451089
1-[(propan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 53397422
1-ethyl-3-[(2S)-octan-2-yl]urea
CID 94866604
1-ethyl-3-octan-2-ylurea
CID 56827686
1-[(2-methylpentan-3-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451382
1-[[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312463
1-[(5-methylhexylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 113312630
4-[(5-methylhexan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440547
1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43578366
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
1-heptan-2-yl-3-propan-2-ylurea
CID 71899821

Frequently Asked Questions

What is the IUPAC name of 1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid (CID 115451389) is 1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid is CCCCCCC(C)NC(=O)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is QTEOSTRJQRJRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-3-4-5-6-7-11(2)16-13(19)15-10-14(8-9-14)12(17)18/h11H,3-10H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid?
1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(octan-2-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115451389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).