1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride

C20H32ClN3O4 — CID 119908117

IUPAC1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C20H31N3O4.ClH/c1-12(23-4-2-16(3-5-23)18(25)26)17(24)21-19(27)22-20-9-13-6-14(10-20)8-15(7-13)11-20;/h12-16H,2-11H2,1H3,(H,25,26)(H2,21,22,24,27);1H
InChIKeyKTUSGWBKTTYHTB-UHFFFAOYSA-N
MW413.95 g/mol
LogP2.39
Rot. Bonds4

About 1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride

1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119908117) has the molecular formula C20H32ClN3O4 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119908117
Molecular FormulaC20H32ClN3O4
Molecular Weight413.95 g/mol
Exact Mass413.21
IUPAC Name1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCC(C(=O)O)CC1.Cl
InChIInChI=1S/C20H31N3O4.ClH/c1-12(23-4-2-16(3-5-23)18(25)26)17(24)21-19(27)22-20-9-13-6-14(10-20)8-15(7-13)11-20;/h12-16H,2-11H2,1H3,(H,25,26)(H2,21,22,24,27);1H
InChIKeyKTUSGWBKTTYHTB-UHFFFAOYSA-N
XLogP2.39
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride with MolForge

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Related Compounds

4-{4-[(3-Adamantan-1-yl-ureido)-methyl]-piperidin-1-yl}-4-oxo-butyric acid
CID 44417231
Methyl 4-[2-[(1-adamantylcarbamoylamino)methyl]piperidin-1-yl]-4-oxobutanoate
CID 89846859
1-[2-(1-Adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 4013201
Methyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741650
Methyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 8741651
Ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931142
Ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 8931143
Methyl 1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 9243722
(2S)-N-(1-adamantylcarbamoyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9345874
(2S)-N-(1-adamantylcarbamoyl)-2-piperidin-1-ylpropanamide
CID 9345875
(2R)-N-(1-adamantylcarbamoyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9345878
(2R)-N-(1-adamantylcarbamoyl)-2-piperidin-1-ylpropanamide
CID 9345879

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride (CID 119908117) is 1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride is CC(C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2)N1CCC(C(=O)O)CC1.Cl.
What is the InChIKey of 1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is KTUSGWBKTTYHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4.ClH/c1-12(23-4-2-16(3-5-23)18(25)26)17(24)21-19(27)22-20-9-13-6-14(10-20)8-15(7-13)11-20;/h12-16H,2-11H2,1H3,(H,25,26)(H2,21,22,24,27);1H.
What are the key properties of 1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride?
1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119908117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).