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

C13H20BrNO2 — CID 98146038

IUPAC(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCCNC(=O)[C@@]12CC[C@](C)(C(=O)[C@@H]1Br)C2(C)C
InChIInChI=1S/C13H20BrNO2/c1-5-15-10(17)13-7-6-12(4,11(13,2)3)9(16)8(13)14/h8H,5-7H2,1-4H3,(H,15,17)/t8-,12+,13+/m0/s1
InChIKeyQUBGBAMKAQNKIG-ZEGGKSINSA-N
MW302.21 g/mol
LogP2.28
Rot. Bonds2

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

(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98146038) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is (1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98146038
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCCNC(=O)[C@@]12CC[C@](C)(C(=O)[C@@H]1Br)C2(C)C
InChIInChI=1S/C13H20BrNO2/c1-5-15-10(17)13-7-6-12(4,11(13,2)3)9(16)8(13)14/h8H,5-7H2,1-4H3,(H,15,17)/t8-,12+,13+/m0/s1
InChIKeyQUBGBAMKAQNKIG-ZEGGKSINSA-N
XLogP2.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
(1R,2S,4S)-N-(2-aminoethyl)-2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 124510980
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-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98152140
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98142899
(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
2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728417
(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
(1S,2R,4S)-2-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98351048
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 (1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 98146038) is (1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is CCNC(=O)[C@@]12CC[C@](C)(C(=O)[C@@H]1Br)C2(C)C.
What is the InChIKey of (1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is QUBGBAMKAQNKIG-ZEGGKSINSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-5-15-10(17)13-7-6-12(4,11(13,2)3)9(16)8(13)14/h8H,5-7H2,1-4H3,(H,15,17)/t8-,12+,13+/m0/s1.
What are the key properties of (1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 302.21 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-2-bromo-N-ethyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98146038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).