(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide

C16H29NO — CID 98289110

IUPAC(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCCCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C16H29NO/c1-2-3-4-5-6-7-10-17-16(18)15-12-13-8-9-14(15)11-13/h13-15H,2-12H2,1H3,(H,17,18)/t13-,14-,15-/m1/s1
InChIKeyVRXPEUSEHLITSD-RBSFLKMASA-N
MW251.41 g/mol
LogP3.90
Rot. Bonds8

About (1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98289110) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98289110
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCCCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C16H29NO/c1-2-3-4-5-6-7-10-17-16(18)15-12-13-8-9-14(15)11-13/h13-15H,2-12H2,1H3,(H,17,18)/t13-,14-,15-/m1/s1
InChIKeyVRXPEUSEHLITSD-RBSFLKMASA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4S)-N-propylbicyclo[2.2.1]heptane-2-carboxamide
CID 11074023
N-[3-(bicyclo[2.2.1]heptane-2-carbonylamino)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 4122681
N-(5-chloropentyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 107321626
7-(bicyclo[2.2.1]heptane-2-carbonylamino)heptanoic acid
CID 43209972
(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151
(1R,2S,4R)-N-[2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98123961
N-(3-aminopropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61365117
3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium
CID 23306656
5-(bicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid
CID 113440573
N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114301869
(1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124733009
(1S,2S,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124733008

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide (CID 98289110) is (1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide is CCCCCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is VRXPEUSEHLITSD-RBSFLKMASA-N. The full InChI is InChI=1S/C16H29NO/c1-2-3-4-5-6-7-10-17-16(18)15-12-13-8-9-14(15)11-13/h13-15H,2-12H2,1H3,(H,17,18)/t13-,14-,15-/m1/s1.
What are the key properties of (1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 251.41 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98289110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).