(1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide

C16H19BrN2O2 — CID 98152147

IUPAC(1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1cccnc1)[C@H](Br)C2=O
InChIInChI=1S/C16H19BrN2O2/c1-14(2)15(3)6-7-16(14,11(17)12(15)20)13(21)19-10-5-4-8-18-9-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,19,21)/t11-,15+,16+/m1/s1
InChIKeyDDVDWFCVOIQBSE-RLCCDNCMSA-N
MW351.24 g/mol
LogP3.18
Rot. Bonds2

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

(1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98152147) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is (1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98152147
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name(1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1cccnc1)[C@H](Br)C2=O
InChIInChI=1S/C16H19BrN2O2/c1-14(2)15(3)6-7-16(14,11(17)12(15)20)13(21)19-10-5-4-8-18-9-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,19,21)/t11-,15+,16+/m1/s1
InChIKeyDDVDWFCVOIQBSE-RLCCDNCMSA-N
XLogP3.18
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4R)-2-bromo-N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6588475
(1S,2S,4R)-2-bromo-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6997058
2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728417
2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 4730656
2-bromo-4,7,7-trimethyl-N'-(4-nitrobenzoyl)-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728522
1-phenyl-N-pyridin-3-ylcyclobutane-1-carboxamide
CID 31809591
1-[(E)-N'-hydroxycarbamimidoyl]-N-pyridin-3-ylcyclobutane-1-carboxamide
CID 80590918
(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
1,3,3-trimethyl-N-pyridin-3-yl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108864998
naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 4861684
trans-(1R,2R)-2-methyl-N-pyridin-3-ylcyclopropane-1-carboxamide
CID 131159605
3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 3399336

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide (CID 98152147) is (1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1cccnc1)[C@H](Br)C2=O.
What is the InChIKey of (1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is DDVDWFCVOIQBSE-RLCCDNCMSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-14(2)15(3)6-7-16(14,11(17)12(15)20)13(21)19-10-5-4-8-18-9-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,19,21)/t11-,15+,16+/m1/s1.
What are the key properties of (1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide?
(1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 351.24 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-2-bromo-4,7,7-trimethyl-3-oxo-N-pyridin-3-ylbicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98152147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).