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

C19H29N3O5 — CID 119216801

IUPAC4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid
SMILESO=C(NCCC(=O)N1CCOCC1C(=O)O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29N3O5/c23-16(22-3-4-27-11-15(22)17(24)25)1-2-20-18(26)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h12-15H,1-11H2,(H,24,25)(H2,20,21,26)
InChIKeyBZXPITMMKNPOOM-UHFFFAOYSA-N
MW379.46 g/mol
LogP0.96
Rot. Bonds5

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

4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid (PubChem CID 119216801) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid
PubChem CID119216801
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid
SMILESO=C(NCCC(=O)N1CCOCC1C(=O)O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29N3O5/c23-16(22-3-4-27-11-15(22)17(24)25)1-2-20-18(26)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h12-15H,1-11H2,(H,24,25)(H2,20,21,26)
InChIKeyBZXPITMMKNPOOM-UHFFFAOYSA-N
XLogP0.96
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid (CID 119216801) is 4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid is O=C(NCCC(=O)N1CCOCC1C(=O)O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid?
The InChIKey is BZXPITMMKNPOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c23-16(22-3-4-27-11-15(22)17(24)25)1-2-20-18(26)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h12-15H,1-11H2,(H,24,25)(H2,20,21,26).
What are the key properties of 4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid?
4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 119216801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).