(1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

C13H21BrN2O2 — CID 124510980

IUPAC(1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCN)[C@H](Br)C2=O
InChIInChI=1S/C13H21BrN2O2/c1-11(2)12(3)4-5-13(11,8(14)9(12)17)10(18)16-7-6-15/h8H,4-7,15H2,1-3H3,(H,16,18)/t8-,12-,13+/m1/s1
InChIKeyWVTMNZFGZQVCEF-WQHBLYJGSA-N
MW317.23 g/mol
LogP1.22
Rot. Bonds3

About (1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

(1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 124510980) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is (1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID124510980
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name(1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCN)[C@H](Br)C2=O
InChIInChI=1S/C13H21BrN2O2/c1-11(2)12(3)4-5-13(11,8(14)9(12)17)10(18)16-7-6-15/h8H,4-7,15H2,1-3H3,(H,16,18)/t8-,12-,13+/m1/s1
InChIKeyWVTMNZFGZQVCEF-WQHBLYJGSA-N
XLogP1.22
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S)-2-bromo-N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151575
(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98146038
(1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98152140
(1R,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-piperidin-1-ium-1-ylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 7124027
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98142899
2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 4730656
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-N-(4-methylphenyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151182
(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6588475
(1R,2R,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)bicyclo[2.2.1]heptane-1-carboxamide
CID 6563715
2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728417
2-bromo-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858633
2-bromo-4,7,7-trimethyl-N-naphthalen-1-yl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 5177774

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 124510980) is (1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCN)[C@H](Br)C2=O.
What is the InChIKey of (1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is WVTMNZFGZQVCEF-WQHBLYJGSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-11(2)12(3)4-5-13(11,8(14)9(12)17)10(18)16-7-6-15/h8H,4-7,15H2,1-3H3,(H,16,18)/t8-,12-,13+/m1/s1.
What are the key properties of (1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 317.23 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 124510980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).