4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid

C15H19N3O5 — CID 122089442

IUPAC4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)c1ccnc(NC(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C15H19N3O5/c1-23-14(21)10-6-7-16-12(8-10)18-15(22)17-11-4-2-9(3-5-11)13(19)20/h6-9,11H,2-5H2,1H3,(H,19,20)(H2,16,17,18,22)
InChIKeyHCYKEMNBATZYGP-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.63
Rot. Bonds4

About 4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122089442) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122089442
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)c1ccnc(NC(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C15H19N3O5/c1-23-14(21)10-6-7-16-12(8-10)18-15(22)17-11-4-2-9(3-5-11)13(19)20/h6-9,11H,2-5H2,1H3,(H,19,20)(H2,16,17,18,22)
InChIKeyHCYKEMNBATZYGP-UHFFFAOYSA-N
XLogP1.63
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-3-(4-methyl-2-pyridinyl)urea
CID 108887621
4-[(2-methyl-4-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088413
methyl 2-(propanoylamino)pyridine-4-carboxylate
CID 67508364
methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate
CID 143854974
4-[(3,5-dimethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122094174
1-cyclopropyl-3-[4-(methylaminomethyl)-2-pyridinyl]urea
CID 142344622
2-cyclopropyl-2-[(4-methoxycarbonyl-2-pyridinyl)amino]acetic acid
CID 114074924
1-(4-bromo-2-pyridinyl)-3-cyclopentylurea
CID 108902777
1-(4-chloro-2-pyridinyl)-3-cyclopentylurea
CID 108902776
methyl 2-(phosphanylamino)pyridine-4-carboxylate
CID 22084632
4-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122091843
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122089442) is 4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid is COC(=O)c1ccnc(NC(=O)NC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HCYKEMNBATZYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-23-14(21)10-6-7-16-12(8-10)18-15(22)17-11-4-2-9(3-5-11)13(19)20/h6-9,11H,2-5H2,1H3,(H,19,20)(H2,16,17,18,22).
What are the key properties of 4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122089442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).