4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid

C18H28N2O4 — CID 122023903

IUPAC4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H28N2O4/c21-15(22)13-1-3-14(4-2-13)19-16(23)20-17-6-11-5-12(7-17)9-18(24,8-11)10-17/h11-14,24H,1-10H2,(H,21,22)(H2,19,20,23)
InChIKeyJCQOLWNMCAICGG-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.01
Rot. Bonds3

About 4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122023903) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122023903
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H28N2O4/c21-15(22)13-1-3-14(4-2-13)19-16(23)20-17-6-11-5-12(7-17)9-18(24,8-11)10-17/h11-14,24H,1-10H2,(H,21,22)(H2,19,20,23)
InChIKeyJCQOLWNMCAICGG-UHFFFAOYSA-N
XLogP2.01
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-adamantyl)-3-cyclopropylurea
CID 3128946
N-(3-hydroxy-1-adamantyl)acetamide
CID 2842792
N-[(5S,7S)-3-hydroxy-1-adamantyl]acetamide
CID 98051722
1-(1-adamantyl)-3-cyclododecylurea
CID 22978783
4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylic acid;1-(1-adamantyl)-3-[4-(morpholine-4-carbonyl)cyclohexyl]urea;4-aminocyclohexane-1-carboxylic acid;1-isocyanatoadamantane;morpholine
CID 161401540
1-(1-adamantyl)-3-(4-oxocyclohexyl)urea
CID 16756507
4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 166261092
tert-butyl N-(3-hydroxy-1-adamantyl)carbamate
CID 59134555
pentyl 4-(1-adamantylcarbamoylamino)cyclohexane-1-carboxylate
CID 59168661
(2S)-N-(3-hydroxy-1-adamantyl)-1-methylpyrrolidine-2-carboxamide
CID 131914978
cis-(1S,3R)-3-(adamantane-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 120677052
4-(cyclopropylcarbamoylamino)bicyclo[2.2.2]octane-1-carboxylic acid
CID 162369969

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122023903) is 4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)NC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JCQOLWNMCAICGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c21-15(22)13-1-3-14(4-2-13)19-16(23)20-17-6-11-5-12(7-17)9-18(24,8-11)10-17/h11-14,24H,1-10H2,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 336.43 g/mol, XLogP of 2.01, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-1-adamantyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).