1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate

C18H26NO3- — CID 7128717

IUPAC1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate
SMILESO=C(NC1(C(=O)[O-])CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27NO3/c20-15(19-18(16(21)22)4-2-1-3-5-18)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2,(H,19,20)(H,21,22)/p-1
InChIKeyJIJJGDPXVLGLKT-UHFFFAOYSA-M
MW304.41 g/mol
LogP1.77
Rot. Bonds3

About 1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate

1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate (PubChem CID 7128717) has the molecular formula C18H26NO3- and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate
PubChem CID7128717
Molecular FormulaC18H26NO3-
Molecular Weight304.41 g/mol
Exact Mass304.19
IUPAC Name1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate
SMILESO=C(NC1(C(=O)[O-])CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27NO3/c20-15(19-18(16(21)22)4-2-1-3-5-18)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2,(H,19,20)(H,21,22)/p-1
InChIKeyJIJJGDPXVLGLKT-UHFFFAOYSA-M
XLogP1.77
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(hydroxymethyl)cyclopentyl]adamantane-1-carboxamide
CID 62518725
tetrakis(adamantane-1-carboxylate);hafnium(4+)
CID 158683841
tetrakis(adamantane-1-carboxylate);zirconium(4+)
CID 173130566
1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
CID 171722423
N-[[1-(hydroxymethyl)cyclopentyl]methyl]adamantane-1-carboxamide
CID 110642345
1-(1-methylcyclohexyl)adamantane carbonate
CID 22447747
1-adamantyl-(1-methylcyclohexyl)methanone
CID 58708576
1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide
CID 171722498
N-(10-oxo-9-azabicyclo[3.3.2]decan-5-yl)adamantane-1-carboxamide;N-(3-oxo-2-azabicyclo[2.2.2]octan-4-yl)adamantane-1-carboxamide
CID 158944684
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
adamantane-1-carboxylic acid;cobalt
CID 174948331
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]adamantane-1-carboxamide
CID 41412201

Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of 1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate (CID 7128717) is 1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for 1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for 1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate is O=C(NC1(C(=O)[O-])CCCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate?
The InChIKey is JIJJGDPXVLGLKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27NO3/c20-15(19-18(16(21)22)4-2-1-3-5-18)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2,(H,19,20)(H,21,22)/p-1.
What are the key properties of 1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate?
1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate has a molecular weight of 304.41 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(adamantane-1-carbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 7128717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).