4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid

C19H29NO3 — CID 21099740

IUPAC4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid
SMILESCC1(C(=O)NC2C3CC4CC2CC(C(=O)O)(C4)C3)CCCCC1
InChIInChI=1S/C19H29NO3/c1-18(5-3-2-4-6-18)16(21)20-15-13-7-12-8-14(15)11-19(9-12,10-13)17(22)23/h12-15H,2-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyYAPNMKSCCCCADM-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.35
Rot. Bonds3

About 4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid

4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid (PubChem CID 21099740) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid
PubChem CID21099740
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid
SMILESCC1(C(=O)NC2C3CC4CC2CC(C(=O)O)(C4)C3)CCCCC1
InChIInChI=1S/C19H29NO3/c1-18(5-3-2-4-6-18)16(21)20-15-13-7-12-8-14(15)11-19(9-12,10-13)17(22)23/h12-15H,2-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyYAPNMKSCCCCADM-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

{3-[1-(Acetylamino)ethyl]-1-adamantyl}acetic acid
CID 2941853
4-[2-(3,3-Difluoro-piperidin-1-yl)-butyrylamino]-adamantane-1-carboxylic acid
CID 44420249
[1-(Adamantan-2-ylcarbamoylmethyl)-cyclopentyl]-acetic acid
CID 24947239
3-[1-(Acetylamino)ethyl]-1-adamantanecarboxylic acid
CID 2940952
3-[(Acetylamino)methyl]adamantane-1-carboxylic acid
CID 3240988
4-(4-Cyclopropylcarbamoyl-3,3-dimethyl-butyrylamino)-adamantane-1-carboxylic acid
CID 45272365
2-((3r,5r,7r)-Adamantan-1-yl)-2-(cyclohexanecarbo
CID 18567878
4-[[2-(3,3-Difluoropiperidin-1-yl)acetyl]amino]adamantane-1-carboxylic acid
CID 11501306
4-[[2-(3,3-Difluoropiperidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 25210615
4-[[2-(3-Fluoropyrrolidin-1-yl)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 25210628
4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 66628698
4-[[2-[2-(Trifluoromethyl)piperazin-1-yl]acetyl]amino]adamantane-1-carboxylic acid
CID 68493472

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid (CID 21099740) is 4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid is CC1(C(=O)NC2C3CC4CC2CC(C(=O)O)(C4)C3)CCCCC1.
What is the InChIKey of 4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid?
The InChIKey is YAPNMKSCCCCADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-18(5-3-2-4-6-18)16(21)20-15-13-7-12-8-14(15)11-19(9-12,10-13)17(22)23/h12-15H,2-11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid?
4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylcyclohexanecarbonyl)amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 21099740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).