1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid

C20H31N3O4 — CID 119166668

IUPAC1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid
SMILESO=C(NCCC(=O)N1CCC(C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31N3O4/c24-17(23-5-2-16(3-6-23)18(25)26)1-4-21-19(27)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h13-16H,1-12H2,(H,25,26)(H2,21,22,27)
InChIKeyWPQKHXIULXDGBI-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.97
Rot. Bonds5

About 1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid

1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid (PubChem CID 119166668) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid
PubChem CID119166668
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid
SMILESO=C(NCCC(=O)N1CCC(C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31N3O4/c24-17(23-5-2-16(3-6-23)18(25)26)1-4-21-19(27)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h13-16H,1-12H2,(H,25,26)(H2,21,22,27)
InChIKeyWPQKHXIULXDGBI-UHFFFAOYSA-N
XLogP1.97
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-adamantylcarbamoylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 46564892
1-(1-adamantyl)-3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]urea
CID 119520066
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea
CID 66794706
1-(1-adamantyl)-3-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]urea
CID 55964394
4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid
CID 119216801
2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid
CID 119248724
1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea
CID 120805111
1-(1-adamantyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]urea
CID 26534403
1-[3-[(2-methylcyclopropanecarbonyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 43354240
1-[3-(2,2-dimethylpropanoylamino)propanoyl]piperidine-4-carboxylic acid
CID 43170437
1-(1-adamantyl)-3-[2-(dimethylamino)ethyl]urea
CID 3726783
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
CID 55422522

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid (CID 119166668) is 1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid is O=C(NCCC(=O)N1CCC(C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid?
The InChIKey is WPQKHXIULXDGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c24-17(23-5-2-16(3-6-23)18(25)26)1-4-21-19(27)22-20-10-13-7-14(11-20)9-15(8-13)12-20/h13-16H,1-12H2,(H,25,26)(H2,21,22,27).
What are the key properties of 1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid?
1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid has a molecular weight of 377.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119166668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).