4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C15H24N2O3 — CID 106216079

IUPAC4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC#CCCCCNC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H24N2O3/c1-2-3-4-5-10-16-15(20)17-11-12-6-8-13(9-7-12)14(18)19/h1,12-13H,3-11H2,(H,18,19)(H2,16,17,20)
InChIKeyMEKQUSAMSLUGGB-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.98
Rot. Bonds7

About 4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 106216079) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID106216079
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC#CCCCCNC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C15H24N2O3/c1-2-3-4-5-10-16-15(20)17-11-12-6-8-13(9-7-12)14(18)19/h1,12-13H,3-11H2,(H,18,19)(H2,16,17,20)
InChIKeyMEKQUSAMSLUGGB-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,2,2-Trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525669
4-[[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79526150
4-[[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79529122
4-[[[Methyl(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79529495
4-[(3,3,3-Trifluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532386
4-[(2,2-Difluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 104963922
4-[(4,4,4-Trifluorobutylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 104963923
4-[[[2,2-Difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104963969
4-[(4,4,4-Trifluorobutan-2-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 105945064
4-[(2,2,3,3-Tetrafluoropropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106294923
4-[(Cyclohexylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 13045038
4-[(Ethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 13045042

Frequently Asked Questions

What is the IUPAC name of 4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 106216079) is 4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is C#CCCCCNC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MEKQUSAMSLUGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-2-3-4-5-10-16-15(20)17-11-12-6-8-13(9-7-12)14(18)19/h1,12-13H,3-11H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106216079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).