3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide

C16H28N2O3 — CID 6580322

IUPAC3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)CCOCCC(N)=O)C2
InChIInChI=1S/C16H28N2O3/c1-15(2)11-4-7-16(15,3)12(10-11)18-14(20)6-9-21-8-5-13(17)19/h11-12H,4-10H2,1-3H3,(H2,17,19)(H,18,20)/t11-,12+,16-/m0/s1
InChIKeyRHARSJMMEXQLKV-OZVIIMIRSA-N
MW296.41 g/mol
LogP1.60
Rot. Bonds7

About 3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide

3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide (PubChem CID 6580322) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide.

Molecular Properties

Compound Name3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide
PubChem CID6580322
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)CCOCCC(N)=O)C2
InChIInChI=1S/C16H28N2O3/c1-15(2)11-4-7-16(15,3)12(10-11)18-14(20)6-9-21-8-5-13(17)19/h11-12H,4-10H2,1-3H3,(H2,17,19)(H,18,20)/t11-,12+,16-/m0/s1
InChIKeyRHARSJMMEXQLKV-OZVIIMIRSA-N
XLogP1.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide?
The IUPAC name of 3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide (CID 6580322) is 3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide.
What is the SMILES notation for 3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide?
The canonical SMILES for 3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide is CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)CCOCCC(N)=O)C2.
What is the InChIKey of 3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide?
The InChIKey is RHARSJMMEXQLKV-OZVIIMIRSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-15(2)11-4-7-16(15,3)12(10-11)18-14(20)6-9-21-8-5-13(17)19/h11-12H,4-10H2,1-3H3,(H2,17,19)(H,18,20)/t11-,12+,16-/m0/s1.
What are the key properties of 3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide?
3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide has a molecular weight of 296.41 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propoxy]propanamide is sourced from PubChem (CID 6580322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).